Updated on 2024/04/03

写真a

 
HIJIKATA Yuh
 
Organization
Institutes of Innovation for Future Society Designated associate professor
Title
Designated associate professor
External link

Degree 1

  1. 博士(工学) ( 2011.5   京都大学 ) 

Research Interests 6

  1. 配位高分子

  2. 錯体化学

  3. 理論・計算化学

  4. 錯体化学

  5. 配位高分子

  6. 理論・計算化学

Research Areas 1

  1. Nanotechnology/Materials / Inorganic/coordination chemistry

Research History 7

  1. Nagoya University   Institute of Innovation for Future Society, Research Center for Net Zero Carbon Society   Designated associate professor

    2023.4

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  2. Hokkaido University   Institute for Chemical Reaction Design and Discovery   Specially Appointed Associate Professor

    2019.3 - 2023.3

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  3. Nagoya University   Institute of Transformative Bio-Molecules   Designated assistant professor

    2014.9 - 2019.2

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  4. FIFC Fellow   Researcher

    2011.10 - 2014.8

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    Country:Japan

  5. FIFC Fellow

    2011.10 - 2014.8

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  6. SPR Fellow   Researcher

    2011.4 - 2011.9

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    Country:Japan

  7. SPR Fellow

    2011.4 - 2011.9

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Education 3

  1. Kyoto University   Graduate School, Division of Engineering   Department of Syntheic Chemistry and Biologival Chemistry

    2006.4 - 2011.3

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    Country: Japan

  2. Kyoto University   Graduate School, Division of Engineering   Department of Syntheic Chemistry and Biologival Chemistry

    2006.4 - 2011.3

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    Country: Japan

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  3. Kyoto University   Faculty of Engineering

    2002.4 - 2006.3

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    Country: Japan

Professional Memberships 6

  1. 分子科学会

  2. 錯体化学会

  3. 日本化学会

  4. 錯体化学会

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  5. 日本化学会

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  6. 分子科学会

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Papers 113

  1. Size-Selective Capture of Fluorocarbon Gases and Storage of Volatile Halogenated Organic Vapors with Low Boiling Points by Molecular-Scale Cavities of Crystalline Pillar[<i>n</i>]quinones Reviewed International journal

    Ohtani, S; Onishi, K; Wada, K; Hirohata, T; Inagi, S; Pirillo, J; Hijikata, Y; Mizuno, M; Kato, K; Ogoshi, T

    ADVANCED FUNCTIONAL MATERIALS     2023.12

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1002/adfm.202312304

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  2. Dual photoresponsive & water-triggered nitric oxide releasing materials based on rhodium-based metal-organic polyhedra Reviewed International journal

    Carmona, FJ; Chuba, TN; Sánchez-González, E; Pirillo, J; Hijikata, Y; Furukawa, S

    JOURNAL OF MATERIALS CHEMISTRY B   Vol. 12 ( 1 ) page: 233 - 239   2023.12

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    DOI: 10.1039/d3tb02162a

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  3. Unusual Selective Monitoring of <i>N,N</i>-Dimethylformamide in a Two-Dimensional Material Field-Effect Transistor Reviewed International journal

    Akito Fukui, Keigo Matsuyama, Hiroaki Onoe, Shun Itai, Hidekazu Ikeno, Shunsuke Hiraoka, Kousei Hiura, Yuh Hijikata, Jenny Pirillo, Takahiro Nagata, Kuniharu Takei, Takeshi Yoshimura, Norifumi Fujimura, Daisuke Kiriya

    ACS Nano   Vol. 17 ( 15 ) page: 14981 - 14989   2023.7

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    DOI: 10.1021/acsnano.3c03915

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  4. Structural‐transformation‐induced Drastic Luminescence Changes in an Organic‐Inorganic Hybrid [ReN(CN)4]2− Salt Triggered by Chemical Stimuli Reviewed International journal

    Ryo Ohtani, Jianeng Xu, Junichi Yanagisawa, Yuudai Iwai, Takumi Ehara, Kiyoshi Miyata, Ken Onda, Jenny Pirillo, Yuh Hijikata, Tomoaki Hiraoka, Shinya Hayami, Benjamin Le Ouay, Masaaki Ohba

    Angewandte Chemie International Edition   Vol. 62 ( 32 )   2023.6

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    DOI: 10.1002/anie.202306853

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  5. NMR spectrum prediction for dynamic molecules by machine learning: A case study of trefoil knot molecule. Reviewed International journal

    Mikhail Tsitsvero, Jenny Pirillo, Yuh Hijikata, Tamiki Komatsuzaki

    The Journal of chemical physics   Vol. 158 ( 19 ) page: 194108   2023.5

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    Nuclear magnetic resonance (NMR) spectroscopy is one of the indispensable techniques in chemistry because it enables us to obtain accurate information on the chemical, electronic, and dynamic properties of molecules. Computational simulation of the NMR spectra requires time-consuming density functional theory (DFT) calculations for an ensemble of molecular conformations. For large flexible molecules, it is considered too high-cost since it requires time-averaging of the instantaneous chemical shifts of each nuclear spin across the conformational space of molecules for NMR timescales. Here, we present a Gaussian process/deep kernel learning-based machine learning (ML) method for enabling us to predict, average in time, and analyze the instantaneous chemical shifts of conformations in the molecular dynamics trajectory. We demonstrate the use of the method by computing the averaged 1H and 13C chemical shifts of each nuclear spin of a trefoil knot molecule consisting of 24 para-connected benzene rings (240 atoms). By training ML model with the chemical shift data obtained from DFT calculations, we predicted chemical shifts for each conformation during dynamics. We were able to observe the merging of the time-averaged chemical shifts of each nuclear spin in a singlet 1H NMR peak and two 13C NMR peaks for the knot molecule, in agreement with experimental measurements. The unique feature of the presented method is the use of the learned low-dimensional deep kernel representation of local spin environments for comparing and analyzing the local chemical environment histories of spins during dynamics. It allowed us to identify two groups of protons in the knot molecule, which implies that the observed singlet 1H NMR peak could be composed of the contributions from protons with two distinct local chemical environments.

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  6. The geometry of calix[3]pyrrole and the formation of the calix[3]pyrrole·F− complex in solution Reviewed International journal

    Ranajit Saha, Jenny Pirillo, Yuki Ide, Yasuhide Inokuma, Yuh Hijikata

    Theoretical Chemistry Accounts   Vol. 142 ( 5 ) page: 50   2023.4

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    DOI: 10.1007/s00214-023-02982-1

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    Other Link: https://link.springer.com/article/10.1007/s00214-023-02982-1/fulltext.html

  7. Defect-Free Synthesis of a Fully π-Conjugated Helical Ladder Polymer and Resolution into a Pair of Enantiomeric Helical Ladders Reviewed International journal

    Tomoyuki Ikai, Sayaka Miyoshi, Kosuke Oki, Ranajit Saha, Yuh Hijikata, Eiji Yashima

    Angewandte Chemie International Edition   Vol. 62 ( 20 ) page: e202301962   2023.3

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    DOI: 10.1002/anie.202301962

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  8. Unprecedented highly efficient photoluminescence in a phosphorescent Ag(<scp>i</scp>) coordination polymer Reviewed International journal

    Haruka Yoshino, Masaki Saigo, Kiyoshi Miyata, Ken Onda, Jenny Pirillo, Yuh Hijikata, Wataru Kosaka, Hitoshi Miyasaka

    Chemical Communications   Vol. 49 ( 31 ) page: 4616 - 46   2023.3

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    A novel Ag-based coordination polymer with a bright phosphorescence originating from metal–metal to ligand charge transfer was synthesized. The Ag⋯Ag-related emission path and structural rigidity resulted in outstanding luminescence efficiency.

    DOI: 10.1039/d3cc00179b

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  9. Chiral Calix[3]pyrrole Derivatives: Synthesis, Racemization Kinetics, and Ring Expansion to Calix[9]- and Calix[12]pyrrole Analogues Reviewed International coauthorship International journal

    Inaba Yuya, Yang Jian, Kakibayashi Yu, Yoneda Tomoki, Ide Yuki, Hijikata Yuh, Pirillo Jenny, Saha Ranajit, Sessler Jonathan L., Inokuma Yasuhide

    ANGEWANDTE CHEMIE-INTERNATIONAL EDITION     2023.2

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    DOI: 10.1002/anie.202301460

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  10. One-Handed Helical Tubular Ladder Polymers for Chromatographic Enantioseparation

    Zheng Wei, Oki Kosuke, Saha Ranajit, Hijikata Yuh, Yashima Eiji, Ikai Tomoyuki

    ANGEWANDTE CHEMIE-INTERNATIONAL EDITION     2023.2

  11. Toward calix[2]-type macrocycles: Synthesis and structural analysis of cyclic tetraketone and highly strained furanophane Invited Reviewed International journal

    Taichi Sano, Yuhua Sun, Taichi Mukai, Yuya Inaba, Tomoki Yoneda, Yuki Ide, Jenny Pirillo, Yuh Hijikata, Yasuhide Inokuma

    Journal of Porphyrins and Phthalocyanines   Vol. 27 ( 07N10 ) page: 1067 - 1073   2023.1

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    DOI: 10.1142/s1088424623500189

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  12. Early-Stage Formation of the SIFSIX-3-Zn Metal-Organic Framework: An Automated Computational Study Reviewed International journal

    Roberts Geoffrey, Haslam Jonathan, Maeda Satoshi

    INORGANIC CHEMISTRY     2023.1

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    Authorship:Corresponding author   Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acs.inorgchem.2c03681

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  13. Absorption spectra of calix[3]pyrrole analogs as probes for contracted macrocycles Invited Reviewed International journal

    Keita Watanabe, Ranajit Saha, Yuya Inaba, Yumehiro Manabe, Tomoki Yoneda, Yuki Ide, Yuh Hijikata, Yasuhide Inokuma

    Journal of Porphyrins and Phthalocyanines   Vol. 27 ( 1 ) page: 157 - 163   2022.12

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    DOI: 10.1142/s1088424622500754

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  14. Designing Adsorptive Gating via Linker Side-Chain Functionalization in a Honeycomb-MOF Reviewed International coauthorship International journal

    Berger Jan, Schneemann Andreas, Hante Inke, Jing Yuan, Evans Jack D., Hijikata Yuh, Pirillo Jenny, Toyao Takashi, Shimizu Ken-ichi, Noro Shin-ichiro, Kieslich Gregor, Fischer Roland A.

    JOURNAL OF PHYSICAL CHEMISTRY C   Vol. 126 ( 30 ) page: 12755 - 12764   2022.8

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    DOI: 10.1021/acs.jpcc.2c01979

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  15. Determination of the critical chain length for macromolecular crystallization using structurally flexible polyketones Reviewed International journal

    Yuki Ide, Yumehiro Manabe, Yuya Inaba, Yusuke Kinoshita, Jenny Pirillo, Yuh Hijikata, Tomoki Yoneda, Kilingaru I. Shivakumar, Saki Tanaka, Hitoshi Asakawa, Yasuhide Inokuma

    Chemical Science   Vol. 13 ( 34 ) page: 9848 - 9854   2022.7

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    Authorship:Corresponding author   Language:English   Publishing type:Research paper (scientific journal)   Publisher:Royal Society of Chemistry (RSC)  

    Critical chain length that divides small molecular crystallization from macromolecular crystallization is an important index in macro-organic chemistry to predict chain-length dependent properties of oligomers and polymers. However, extensive researches...

    DOI: 10.1039/d2sc03083g

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  16. Synthesis of a Möbius carbon nanobelt Reviewed International journal

    Yasutomo Segawa, Tsugunori Watanabe, Kotono Yamanoue, Motonobu Kuwayama, Kosuke Watanabe, Jenny Pirillo, Yuh Hijikata, Kenichiro Itami

    Nature Synthesis   Vol. 1 ( 7 ) page: 535 - 541   2022.5

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    Abstract

    Technologies for the creation of topological carbon nanostructures have greatly advanced synthetic organic chemistry and materials science. Although simple molecular nanocarbons with a belt topology have been constructed, analogous carbon nanobelts with a twist—more specifically, Möbius carbon nanobelts (MCNBs)—have not yet been synthesized owing to their high intrinsic strain. Here we report the synthesis, isolation and characterization of a MCNB. Calculations of strain energies suggest that large MCNBs are synthetically accessible. Designing a macrocyclic precursor with an odd number of repeat units led to a successful synthetic route via Z-selective Wittig reactions and nickel-mediated intramolecular homocoupling reactions, which yielded (25,25)MCNB over 14 steps. NMR spectroscopy and theoretical calculations reveal that the twist moiety of the Möbius band moves quickly around the MCNB molecule in solution. The topological chirality that originates from the Möbius structure was confirmed experimentally using chiral HPLC separation and circular dichroism spectroscopy.

    DOI: 10.1038/s44160-022-00075-8

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  17. DNA-Mimicking Metal–Organic Frameworks with Accessible Adenine Faces for Complementary Base Pairing Reviewed International coauthorship International journal

    Santanu Chand, Othman Alahmed, Walaa S. Baslyman, Avishek Dey, Somayah Qutub, Ranajit Saha, Yuh Hijikata, Manal Alaamery, Niveen M. Khashab

    JACS Au   Vol. 2 ( 3 ) page: 623 - 630   2022.3

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    DOI: 10.1021/jacsau.1c00516

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  18. Strain‐Induced Ring Expansion Reactions of Calix[3]pyrrole‐Related Macrocycles Reviewed International journal

    Yuya Inaba, Yu Kakibayashi, Yuki Ide, Jenny Pirillo, Yuh Hijikata, Tomoki Yoneda, Yasuhide Inokuma

    Chemistry – A European Journal   Vol. 28 ( 17 ) page: e202200056   2022.3

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    Authorship:Corresponding author   Language:English   Publishing type:Research paper (scientific journal)   Publisher:Wiley  

    DOI: 10.1002/chem.202200056

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  19. Alkali metal ion binding using cyclic polyketones Reviewed International journal

    Narito Ozawa, Kilingaru I. Shivakumar, Muthuchamy Murugavel, Yuya Inaba, Tomoki Yoneda, Yuki Ide, Jenny Pirillo, Yuh Hijikata, Yasuhide Inokuma

    Chemical Communications   Vol. 58 ( 18 ) page: 2971 - 2974   2022.2

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    Cyclic polyketones composed of acetylacetone analogues showed crown ether-like alkali metal ion binding in less polar solvents. Their cation-binding properties were used for the Finkelstein reaction and the design of new cation-binding hosts.

    DOI: 10.1039/D2CC00361A

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  20. Late-stage modification of π-electron systems based on asymmetric oxidation of a medium-sized sulfur-containing ring Reviewed International journal

    Masahiro Hayakawa, Satoshi Horike, Yuh Hijikata, Kosuke Yasui, Shigehiro Yamaguchi, Aiko Fukazawa

    Chemical Communications   Vol. 58 ( 15 ) page: 2548 - 2551   2022.1

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    The asymmetric oxidation of a sulfur-containing nine-membered heterocycle was achieved for the late-stage introduction of chirality to the substituents of π-electron systems.

    DOI: 10.1039/D1CC06996A

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  21. Flexibility Control of Two‐Dimensional Coordination Polymers by Crystal Morphology: Water Adsorption and Thermal Expansion Reviewed International journal

    Ryo Ohtani, Haruka Yoshino, Junichi Yanagisawa, Hiroyoshi Ohtsu, Daisuke Hashizume, Yuh Hijikata, Jenny Pirillo, Masaaki Sadakiyo, Kenichi Kato, Yuta Shudo, Shinya Hayami, Benjamin Le Ouay, Masaaki Ohba

    Chemistry – A European Journal   Vol. 27 ( 72 ) page: 18135 - 18140   2021.12

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    Layer flexibility in two-dimensional coordination polymers (2D-CPs) contributes to several functional materials as it results in anisotropic structural response to external stimuli. Chemical modification is a common technique for modifying layer structures. This study demonstrates that crystal morphology of a cyanide-bridged 2D-CP of type [Mn(salen)]2[ReN(CN)4] (1) consisting of flexible undulating layers significantly impacts the layer configuration and assembly. Nanoplates of 1 showed an in-plane contraction of layers with a longer interlayer distance compared to the micrometer-sized rod-type particles. These effects by crystal morphology on the structure of the 2D-CP impacted the structural flexibility, resulting in dual-functional changes: the enhancement of the sensitivity of structural transformation to water adsorption and modification of anisotropic thermal expansion of 1. Moreover, the nanoplates incorporated new adsorption sites within the layers, resulting in the uptake of an additional water molecule compared to the micrometer-sized rods.

    DOI: 10.1002/chem.202103404

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  22. An elastic metal–organic crystal with a densely catenated backbone Reviewed International journal

    Wenjing Meng, Shun Kondo, Takuji Ito, Kazuki Komatsu, Jenny Pirillo, Yuh Hijikata, Yuichi Ikuhara, Takuzo Aida, Hiroshi Sato

    Nature   Vol. 598 ( 7880 ) page: 298 - 303   2021.10

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    What particular mechanical properties can be expected for materials composed of interlocked backbones has been a long-standing issue in materials science since the first reports on polycatenane and polyrotaxane in the 1970s(1-3). Here we report a three-dimensional porous metal-organic crystal, which is exceptional in that its warps and wefts are connected only by catenation. This porous crystal is composed of a tetragonal lattice and dynamically changes its geometry upon guest molecule release, uptake and exchange, and also upon temperature variation even in a low temperature range. We indented(4) the crystal along its a/b axes and obtained the Young's moduli of 1.77 +/- 0.16 GPa in N,N-dimethylformamide and 1.63 +/- 0.13 GPa in tetrahydrofuran, which are the lowest among those reported so far for porous metal-organic crystals(5). To our surprise, hydrostatic compression showed that this elastic porous crystal was the most deformable along its c axis, where 5% contraction occurred without structural deterioration upon compression up to 0.88 GPa. The crystal structure obtained at 0.46 GPa showed that the catenated macrocycles move translationally upon contraction. We anticipate our mechanically interlocked molecule-based design to be a starting point for the development of porous materials with exotic mechanical properties. For example, squeezable porous crystals that may address an essential difficulty in realizing both high abilities of guest uptake and release are on the horizon.A rubber-like, metal-organic crystal is reported with a mechanically interlocked catenane backbone, which could allow for easy guest molecule uptake and release.

    DOI: 10.1038/s41586-021-03880-x

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  23. Accumulated Lattice Strain as an Internal Trigger for Spontaneous Pathway Selection Reviewed International coauthorship International journal

    Hubiao Huang, Hiroshi Sato, Jenny Pirillo, Yuh Hijikata, Yong Sheng Zhao, Stephen Z. D. Cheng, Takuzo Aida

    Journal of the American Chemical Society   Vol. 143 ( 37 ) page: 15319 - 15325   2021.9

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    Multicomponent crystallization is universally important in various research fields including materials science as well as biology and geology, and presents new opportunities in crystal engineering. This process includes multiple kinetic and thermodynamic events that compete with each other, wherein “external triggers” often help the system select appropriate pathways for constructing desired structures. Here we report an unprecedented finding that a lattice strain accumulated with the growth of a crystal serves as an “internal trigger” for pathway selection in multicomponent crystallization. We discovered a “spontaneous” crystal transition, where the kinetically preferred layered crystal, initially formed by excluding the pillar component, carries a single dislocation at its geometrical center. This crystal “spontaneously” liberates a core region to relieve the accumulated lattice strain around the dislocation. Consequently, the liberated part becomes dynamic and enables the pillar ligand to invade the crystalline lattice, thereby transforming into a thermodynamically preferred pillared-layer crystal.

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  24. Calix[3]pyrrole: A Missing Link in Porphyrin-Related Chemistry Reviewed International coauthorship International journal

    Yuya Inaba, Yu Nomata, Yuki Ide, Jenny Pirillo, Yuh Hijikata, Tomoki Yoneda, Atsuhiro Osuka, Jonathan L. Sessler, Yasuhide Inokuma

    Journal of the American Chemical Society   Vol. 143 ( 31 ) page: 12355 - 12360   2021.8

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    DOI: 10.1021/jacs.1c06331

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  25. Encapsulation of Aromatic Guests in the Bisporphyrin Cavity of a Double-Stranded Spiroborate Helicate: Thermodynamic and Kinetic Studies and the Encapsulation Mechanism Reviewed International coauthorship International journal

    Naoki Ousaka, Shinya Yamamoto, Hiroki Iida, Takuya Iwata, Shingo Ito, Rafael Souza, Yuh Hijikata, Stephan Irle, Eiji Yashima

    The Journal of Organic Chemistry   Vol. 86 ( 15 ) page: 10501 - 10516   2021.8

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    DOI: 10.1021/acs.joc.1c01155

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  26. Alkyl decorated metal–organic frameworks for selective trapping of ethane from ethylene above ambient pressures Reviewed International coauthorship International journal

    Andreas Schneemann, Yuan Jing, Jack D. Evans, Takashi Toyao, Yuh Hijikata, Yuichi Kamiya, Ken-ichi Shimizu, Nicholas C. Burtch, Shin-ichiro Noro

    Dalton Transactions   Vol. 50 ( 30 ) page: 10423 - 10435   2021.6

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    <p>The alkyl decorated MOF Zn<sub>2</sub>(TM-bdc)<sub>2</sub>(dabco) shows good adsorption selectivity towards ethane over ethylene, which was revealed by breakthrough, coadsorption and high pressure adsorption.</p>

    DOI: 10.1039/D1DT01477C

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  27. Hydroxide Anion Transport in Covalent Organic Frameworks Reviewed International coauthorship International journal

    Shanshan Tao, Hong Xu, Qing Xu, Yuh Hijikata, Qiuhong Jiang, Stephan Irle, Donglin Jiang

    Journal of the American Chemical Society   Vol. 143 ( 24 ) page: 8970 - 8975   2021.6

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    DOI: 10.1021/jacs.1c03268

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  28. Triplet Carbene with Highly Enhanced Thermal Stability in the Nanospace of a Metal–Organic Framework Reviewed International coauthorship International journal

    Toshinobu Nakajo, Jun Kumagai, Shinpei Kusaka, Akihiro Hori, Yuh Hijikata, Jenny Pirillo, Yunsheng Ma, Ryotaro Matsuda

    Journal of the American Chemical Society   Vol. 143 ( 21 ) page: 8129 - 8136   2021.6

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    Triplet carbenes (TCs) are of great interest due to their magnetic properties and reactivity, which descend from TCs' unique electronic state. However, the reactivity and stability of TCs are usually a trade-off, and it is difficult to achieve both at the same time. In this work, we were able to enhance the thermal stability of a TC species while maintaining its reactivity by confining them in the nanospace of a metal-organic framework (MOF). We synthesized a new MOF using a TC precursor; subsequently, TCs were generated by photostimulation. The TCs generated in the MOF nanospace were detectable up to 170 K, whereas their non-MOF-confined counterparts (bare ligand) could not be detected above 100 K. In addition, the reactivity of TC generated in MOF with O-2 was drastically improved compared to that of bare ligand. Our approach is generally applicable to the stabilization of highly reactive species, whose reactivity needs to be preserved.

    DOI: 10.1021/jacs.1c02430

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  29. Insoluble π‐Conjugated Polyimine as an Organic Adsorbent for Group 10 Metal Ions Reviewed International journal

    Hayato Shirakura, Yuh Hijikata, Jenny Pirillo, Tomoki Yoneda, Yumehiro Manabe, Muthuchamy Murugavel, Yuki Ide, Yasuhide Inokuma

    European Journal of Inorganic Chemistry   Vol. 2021 ( 17 ) page: 1705 - 1708   2021.5

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    DOI: 10.1002/ejic.202100172

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    Other Link: https://onlinelibrary.wiley.com/doi/full-xml/10.1002/ejic.202100172

  30. Support Effect of Metal–Organic Frameworks on Ethanol Production through Acetic Acid Hydrogenation Reviewed International journal

    Shotaro Yoshimaru, Masaaki Sadakiyo, Nobutaka Maeda, Miho Yamauchi, Kenichi Kato, Jenny Pirillo, Yuh Hijikata

    ACS Applied Materials & Interfaces   Vol. 13 ( 17 ) page: 19992 - 20001   2021.5

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    We present a systematic study on the support effect of metal-organic frameworks (MOFs), regarding substrate adsorption. A remarkable enhancement of both catalytic activity and selectivity for the ethanol (EtOH) production reaction through acetic acid (AcOH) hydrogenation (AH) was observed on Pt nanoparticles supported on MOFs. The systematic study on catalysis using homogeneously loaded Pt catalysts, in direct contact with seven different MOF supports (MIL-125-NH2, UiO-66-NH2, HKUST-1, MIL-101, Zn-MOF-74, Mg-MOF-74, and MIL-121) (abbreviated as Pt/MOFs), found that MOFs having a high affinity for the AcOH substrate (UiO-66-NH2 and MIL-125-NH2) showed high catalytic activity for AH. This is the first demonstration indicating that the adsorption ability of MOFs directly accelerates catalytic performance using the direct contact between the metal and the MOF. In addition, Pt/MIL-125-NH2 showed a remarkably high EtOH yield (31% at 200 °C) in a fixed-bed flow reactor, which was higher by a factor of more than 8 over that observed for Pt/TiO2, which was the best Pt-based catalyst for this reaction. Infrared spectroscopy and a theoretical study suggested that the MIL-125-NH2 support plays an important role in high EtOH selectivity by suppressing the formation of the byproduct, ethyl acetate (AcOEt), due to its relatively weak adsorption behavior for EtOH rather than AcOH.

    DOI: 10.1021/acsami.1c01100

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  31. Double-Helix Supramolecular Nanofibers Assembled from Negatively Curved Nanographenes Reviewed International coauthorship International journal

    Kenta Kato, Kiyofumi Takaba, Saori Maki-Yonekura, Nobuhiko Mitoma, Yusuke Nakanishi, Taishi Nishihara, Taito Hatakeyama, Takuma Kawada, Yuh Hijikata, Jenny Pirillo, Lawrence T. Scott, Koji Yonekura, Yasutomo Segawa, Kenichiro Itami

    Journal of the American Chemical Society   Vol. 143 ( 14 ) page: 5465 - 5469   2021.4

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    The layered structures of graphite and related nanographene molecules play key roles in their physical and electronic functions. However, the stacking modes of negatively curved nanographenes remain unclear, owing to the lack of suitable nanographene molecules. Herein, we report the synthesis and one-dimensional supramolecular self-assembly of negatively curved nanographenes without any assembly-assisting substituents. This curved nanographene self-assembles in various organic solvents and acts as an efficient gelator. The formation of nanofibers was confirmed by microscopic measurements, and an unprecedented double-helix assembly by continuous π-πstacking was uncovered by three-dimensional electron crystallography. This work not only reports the discovery of an all-sp2-carbon supramolecular π-organogelator with negative curvature but also demonstrates the power of three-dimensional electron crystallography for the structural determination of submicrometer-sized molecular alignment.

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  32. A Temporarily Pore-Openable Porous Coordination Polymer for Guest Adsorption/Desorption Reviewed International journal

    Shin-ichiro Noro, Yu Meng, Kazushige Suzuki, Minori Sugiura, Yuh Hijikata, Jenny Pirillo, Xin Zheng, Kiyonori Takahashi, Takayoshi Nakamura

    Inorganic Chemistry   Vol. 60 ( 7 ) page: 4531 - 4538   2021.4

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  33. Modulation of Band Gaps toward Varying Conductivities in Heterometallic One-Dimensional Chains by Ligand Alteration and Third Metal Insertion Reviewed International journal

    Kazuhiro Uemura, Daiki Ito, Jenny Pirillo, Yuh Hijikata, Akinori Saeki

    ACS Omega   Vol. 5 ( 47 ) page: 30502 - 30518   2020.12

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    A heterometallic one-dimensional (1-D) chain consisting of multiple kinds of metals, Rh, Pt, and Pd, with direct metal-metal bonds was successfully obtained by mixing a Rh dinuclear complex and Pt-Pd-Pt trinuclear complex. The Pt-Pd-Pt trinuclear complex can be reversibly one-electron-oxidized or -reduced, where the electron paramagnetic resonance spectrum of the one-electron-oxidized one shows an axially symmetric signal with hyperfine splitting by two Pt and Pd, indicating that an unpaired electron is delocalized to the di, orbital of Pt-Pd-Pt. Utilized with the highest occupied molecular orbital and lowest unoccupied molecular orbital interaction at the dz, orbital, simple mixing of the Pt-Pd-Pt trinuclear complex and Rh dinuclear complex in adequate solvents afforded heterometallic 1-D chains, which are aligned as -Rh-Rh-Pt-Pd-Pt-. Several physical measurements revealed that the metal oxidation state is +2. Diffuse reflectance spectra and theoretical calculations show that heterometallic 1-D chains have sigma-type conduction and valence bands where pi*(Rh2) are lying between them, whose gaps become narrower than the prototype chains aligned as -Rh-Rh-Pt-Pt-Pt-Pt-. The narrower band gaps are induced by destabilization of the 6-type valence bands and accompanied by insertion of Pd ions because the d-orbital energy level of Pd is closer in value to Rh compared with Pt. Flash-photolysis time-resolved microwave conductivity measurements exhibited an increase in the product of charge carrier mobility and its generation efficiency (8.1 x 10(-5) to 4.6 x 10(-4) cm(2) s(-1)) with narrowing the band gaps, suggesting that the better conductivity is attributed to shorter metal-metal distances in 1-D chains. These results imply the possibilities of controlling band gap with ligand modification and third metal insertion in heterometallic 1-D chains to show various conductivities.

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  34. Trapping and Releasing of Oxygen in Liquid by Metal–Organic Framework with Light and Heat Reviewed International coauthorship International journal

    Masashi Fujimura, Shinpei Kusaka, Ayaka Masuda, Akihiro Hori, Yuh Hijikata, Jenny Pirillo, Yunsheng Ma, Ryotaro Matsuda

    Small   Vol. 17 ( 22 ) page: 2004351 - 2004351   2020.11

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  35. Understanding the interactions between the bis(trifluoromethylsulfonyl)imide anion and absorbed CO2 using X-ray diffraction analysis of a soft crystal surrogate Reviewed International journal

    Xin Zheng, Katsuo Fukuhara, Yuh Hijikata, Jenny Pirillo, Hiroyasu Sato, Kiyonori Takahashi, Shin-ichiro Noro, Takayoshi Nakamura

    Communications Chemistry   Vol. 3 ( 1 ) page: 143   2020.10

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    <title>Abstract</title>
    The selective carbon dioxide (CO<sub>2</sub>) absorption properties of ionic liquids (ILs) are highly pertinent to the development of methods to capture CO<sub>2</sub>. Although it has been reported that fluorinated components give ILs enhanced CO<sub>2</sub> solubilities, it has been challenging to gain a deep understanding of the interactions occurring between ILs and CO<sub>2</sub>. In this investigation, we have utilized the soft crystalline material [Cu(NTf<sub>2</sub>)<sub>2</sub>(bpp)<sub>2</sub>] (NTf<sub>2</sub><sup>‒</sup> = bis(trifluoromethylsulfonyl)imide, bpp = 1,3-bis-(4-pyridyl)propane) as a surrogate for single-crystal X-ray diffraction analysis to visualize interactions occurring between CO<sub>2</sub> and NTf<sub>2</sub><sup>‒</sup>, the fluorinated IL component that is responsible for high CO<sub>2</sub> solubility. Analysis of the structure of a CO<sub>2</sub>-loaded crystal reveals that CO<sub>2</sub> interacts with both fluorine and oxygen atoms of NTf<sub>2</sub><sup>‒</sup> anions in a <italic>trans</italic> rather than <italic>cis</italic> conformation about the S–N bond. Theoretical analysis of the structure of the CO<sub>2</sub>-loaded crystal indicates that dispersion and electrostatic interactions exist between CO<sub>2</sub> and the framework. The overall results provide important insight into understanding and improving the CO<sub>2</sub> absorption properties of ILs.

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  36. Responsive Four‐Coordinate Iron(II) Nodes in FePd(CN) 4 Reviewed International journal

    Ryo Ohtani, Hiromu Matsunari, Takafumi Yamamoto, Koji Kimoto, Masaaki Isobe, Kotaro Fujii, Masatomo Yashima, Susumu Fujii, Akihide Kuwabara, Yuh Hijikata, Shin-ichiro Noro, Masaaki Ohba, Hiroshi Kageyama, Shinya Hayami

    Angewandte Chemie International Edition   Vol. 59 ( 43 ) page: 19254 - 19259   2020.10

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    DOI: 10.1002/anie.202008187

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  37. Photochemically Crushable and Regenerative Metal–Organic Framework Reviewed International journal

    Hiroshi Sato, Toshiya Matsui, Zhiyi Chen, Jenny Pirillo, Yuh Hijikata, Takuzo Aida

    Journal of the American Chemical Society   Vol. 142 ( 33 ) page: 14069 - 14073   2020.8

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    A photochemically crushable and regenerative metal-organic framework ((MOF)-M-DTE) was developed by complexation of photochromic ligand (DTEopen)-D-Py and 5-nitroisophthalate (nip(2-)) with Cd2+ in DMF/MeOH. (MOF)-M-DTE ([Cd(nip)((DTEopen)-D-Py)-(H2O)(DMF)(2)](n)) was obtained as colorless crystals. Its crystal structure revealed that (MOF)-M-DTE adopts a tubular structure with interlocked coordination networks and can accommodate guest molecules in its one-dimensional pores. When (MOF)-M-DTE suspended in DMF/MeOH was exposed to UV light, its crystalline network, though thermally stable up to 260 degrees C, was readily crushed to afford a homogeneous blue-colored solution, via ring-closing isomerization of the constituent (DTEopen)-D-Py ligand into (DTEclosed)-D-Py. Upon successive exposure of this solution to visible light, colorless MOF crystals identical to those of (MOF)-M-DTE were regenerated. Light-responsive (MOF)-M-DTE enabled highly efficient on-demand guest release.

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  38. Coordinated Water as New Binding Sites for the Separation of Light Hydrocarbons in Metal–Organic Frameworks with Open Metal Sites Reviewed International coauthorship International journal

    Pia Vervoorts, Andreas Schneemann, Inke Hante, Jenny Pirillo, Yuh Hijikata, Takashi Toyao, Kenichi Kon, Ken-ichi Shimizu, Takayoshi Nakamura, Shin-ichiro Noro, Roland A. Fischer

    ACS Applied Materials & Interfaces   Vol. 12 ( 8 ) page: 9448 - 9456   2020.2

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  39. Trans Influence across a Metal–Metal Bond of a Paddle-Wheel Unit on Interaction with Gases in a Metal–Organic Framework Reviewed International journal

    Jenny Pirillo, Yuh Hijikata

    Inorganic Chemistry   Vol. 59 ( 2 ) page: 1193 - 1203   2020.1

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    Metal-organic frameworks (MOFs) are known as promising adsorbent materials that can recognize gases specifically. In the frameworks, gases favor interacting with specific binding sites such as open metal sites (OMSs), which can consist of various metals and show characteristic adsorption properties. A recently reported framework possessing OMSs of rhodium paddle-wheel (Rh-PW) showed distinct adsorption properties between NO and CO. We investigated theoretically the reasons for stronger NO binding to the Rh-PW and different adsorption amounts between NO and CO using Rh-PW cluster models, as well as the frequently reported Cu-PW for comparison. We also analyzed the cases of CO2 and N-2, which are often used to probe functions of MOFs. We observed an increase in binding energy of NO at the second adduction of NO. On the basis of energy decomposition analysis, we found that Rh-NO bond formation inducing a trans influence is important for the stronger binding than with CO. Furthermore, we proposed a reason for twice the adsorption amount of NO than CO. The results are consistent with experimental observations, giving us insight into design functions of MOFs by selecting metal species.

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  40. Multicolour photochromic fluorescence of a fluorophore encapsulated in a metal–organic framework Reviewed International journal

    Kenji Hirai, Taisei Kitagawa, Hideki Fujiwara, Jenny Pirillo, Yuh Hijikata, Tomoko Inose, Hiroshi Uji-i

    Chemical Communications   Vol. 56 ( 67 ) page: 9651 - 9654   2020

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    <p>A fluorophore encapsulated in a metal–organic framework showed photochromic multicolour fluorescence.</p>

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  41. Controlling the gate-sorption properties of solid solutions of Werner complexes by varying component ratios Reviewed International journal

    Shin-ichiro Noro, Yu Song, Yutaro Tanimoto, Yuh Hijikata, Kazuya Kubo, Takayoshi Nakamura

    Dalton Transactions   Vol. 49 ( 27 ) page: 9438 - 9443   2020

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    <p>The solid solutions composed of different ratios of two Werner complexes showed controlled acetone gate-sorption properties.</p>

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  42. Water-mediated deracemization of a bisporphyrin helicate assisted by diastereoselective encapsulation of chiral guests Reviewed International coauthorship International journal

    Naoki Ousaka, Shinya Yamamoto, Hiroki Iida, Takuya Iwata, Shingo Ito, Yuh Hijikata, Stephan Irle, Eiji Yashima

    Nature Communications   Vol. 10   page: 1457   2019.12

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    Deracemization is a powerful method by which a racemic mixture can be transformed into an excess of one enantiomer with the aid of chiral auxiliaries, but has been applied only to small chiral molecular systems. Here we report a deracemization of a racemic double-stranded spiroborate helicate containing a bisporphyrin unit upon encapsulation of chiral aromatic guests between the bisporphyrin. The chiral guest-included helicate is kinetically stable, existing as a mixture of right- and left-handed double helices, which eventually undergo an inversion of the helicity triggered by water resulting from the water-mediated reversible diastereoselective B-O bond cleavage/reformation of the spiroborate groups, thus producing an optically-active helicate with a high enantioselectivity. Quantum chemical calculations suggest that the stereospecific CH-pi interactions between the porphyrin hydrogen atoms of the helicate and an aromatic pendant group of the chiral guest play a key role in the enhancement of the helical handedness of the helicate.

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  43. One-Step Synthesis of an Adaptive Nanographene MOF: Adsorbed Gas-Dependent Geometrical Diversity Reviewed International journal

    Shun Suginome, Hiroshi Sato, Akihiro Hori, Akio Mishima, Yuki Harada, Shinpei Kusaka, Ryotaro Matsuda, Jenny Pirillo, Yuh Hijikata, Takuzo Aida

    Journal of the American Chemical Society   Vol. 141 ( 39 ) page: 15649 - 15655   2019.10

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    A layered metal-organic framework (MOF) comprising extra-large nanographene sheets, (MOF)-M-HBC, was successfully synthesized using a dicarboxylic acid derivative of hexa-perihexab enzocoronene ((LH2)-L-HBC), and its structure was characterized by single-crystal X-ray diffraction analysis. The crystal structure shows that 2D layers composed of a dinuclear Zn2+ complex unit and L-HBC are located on top of each other through multiple weak interlayer bonds, affording (MOF)-M-HBC, having three dimensionally connected nanopores with large nanographene surfaces. The HBC-based nanographene sheets are anchored to the MOF framework via two zinc carboxylate linkages and therefore have an axial rotational freedom. The sorption isotherms of gaseous molecules such as carbon dioxide and hydrocarbons (acetylene, propane, propylene, benzene, and cyclohexane) on (MOF)-M-HBC all displayed a hysteretic profile with reversible structural changes, as observed by in situ powder X-ray diffraction studies.

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  44. Dynamic Topochemical Reaction Tuned by Guest Molecules in the Nanospace of a Metal–Organic Framework Reviewed International coauthorship International journal

    Shinpei Kusaka, Atsushi Kiyose, Hiroshi Sato, Yuh Hijikata, Akihiro Hori, Yunsheng Ma, Ryotaro Matsuda

    Journal of the American Chemical Society   Vol. 141 ( 40 ) page: 15742 - 15746   2019.9

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  45. Topological molecular nanocarbons: All-benzene catenane and trefoil knot Reviewed International journal

    Yasutomo Segawa, Motonobu Kuwayama, Yuh Hijikata, Masako Fushimi, Taishi Nishihara, Jenny Pirillo, Junya Shirasaki, Natsumi Kubota, Kenichiro Itami

    Science   Vol. 365 ( 6450 ) page: 272 - +   2019.7

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    The generation of topologically complex nanocarbons can spur developments in science and technology. However, conventional synthetic routes to interlocked molecules require heteroatoms. We report the synthesis of catenanes and a molecular trefoil knot consisting solely of para-connected benzene rings. Characteristic fluorescence of a heterocatenane associated with fast energy transfer between two rings was observed, and the topological chirality of the all-benzene knot was confirmed by enantiomer separation and circular dichroism spectroscopy. The seemingly rigid all-benzene knot has rapid vortex-like motion in solution even at -95 degrees C, resulting in averaged nuclear magnetic resonance signals for all hydrogen atoms. This interesting dynamic behavior of the knot was theoretically predicted and could stimulate deeper understanding and applications of these previously untapped classes of topological molecular nanocarbons.

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  46. Seeded Polymerization of an Amide‐Functionalized Diketopyrrolopyrrole Dye in Aqueous Media Reviewed International journal

    Soichiro Ogi, Natsumi Fukaya, Arifin, Bastian Bjerkem Skjelstad, Yuh Hijikata, Shigehiro Yamaguchi

    Chemistry – A European Journal   Vol. 25 ( 30 ) page: 7303 - 7307   2019.5

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    The self-assembly of an amide-functionalized dithienyldiketopyrrolopyrrole (DPP) dye in aqueous media was achieved through seed-initiated supramolecular polymerization. Temperature- and time-dependent studies showed that the spontaneous polymerization of the DPP derivative was temporally delayed upon cooling the monomer solution in a methanol/water mixture. Theoretical calculations revealed that an amide-functionalized DPP derivative adopts an energetically favorable folded conformation in the presence of water molecules due to hydration. This conformational change is most likely responsible for the trapping of monomers in the initial stage of the cooperative supramolecular polymerization in aqueous media. However, the monomeric species can selectively interact with externally added fragmented aggregates as seeds through concerted pi-stacking and hydrogen-bonding interactions. Consequently, the time course of the supramolecular polymerization and the morphology of the aggregated state can be controlled, and one-dimensional fibers that exhibit a J-aggregate-like bathochromically shifted absorption band can be obtained.

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  47. The helix‐inversion mechanism in double‐stranded helical oligomers bridged by rotary cyclic boronate esters Reviewed International journal

    Taku Hayashi, Ka Hung Lee, Hiroki Iida, Eiji Yashima, Stephan Irle, Yuh Hijikata

    Journal of Computational Chemistry   Vol. 40 ( 23 ) page: 2036 - 2042   2019.5

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  48. Chiral‐selective etching effects on carbon nanotube growth at edge carbon atoms Reviewed International coauthorship International journal

    Journal of Computational Chemistry   Vol. 40 ( 2 ) page: 375 - 380   2019.1

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  49. Consecutive oxidative additions of iodine on undulating 2D coordination polymers: formation of I–Pt–I chains and inhomogeneous layers Reviewed International coauthorship International journal

    Ryo Ohtani, Riho Yamamoto, Hiroyoshi Ohtsu, Masaki Kawano, Jenny Pirillo, Yuh Hijikata, Masaaki Sadakiyo, Leonard F. Lindoy, Shinya Hayami

    Dalton Transactions   Vol. 48 ( 21 ) page: 7198 - 7202   2019

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    <p>Consecutive oxidative additions of iodine on the undulating 2D coordination polymer produced unprecedented anisotropic structures.</p>

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  50. Structural transformations of graphene exposed to nitrogen plasma: quantum chemical molecular dynamics simulations Reviewed International coauthorship International journal

    Seokjin Moon, Yuh Hijikata, Stephan Irle

    Physical Chemistry Chemical Physics   Vol. 21 ( 23 ) page: 12112 - 12120   2019

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  51. Creation of MOFs with open metal sites by partial replacement of metal ions with different coordination numbers Reviewed International journal

    Yuki Harada, Yuh Hijikata, Shinpei Kusaka, Akihiro Hori, Yunsheng Ma, Ryotaro Matsuda

    Dalton Transactions   Vol. 48 ( 8 ) page: 2545 - 2548   2019

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  52. A femtomolar-range suicide germination stimulant for the parasitic plant Striga hermonthica. Reviewed International coauthorship International journal

    Daisuke Uraguchi, Keiko Kuwata, Yuh Hijikata, Rie Yamaguchi, Hanae Imaizumi, Sathiyanarayanan Am, Christin Rakers, Narumi Mori, Kohki Akiyama, Stephan Irle, Peter McCourt, Toshinori Kinoshita, Takashi Ooi, Yuichiro Tsuchiya

    Science (New York, N.Y.)   Vol. 362 ( 6420 ) page: 1301 - 1305   2018.12

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    The parasitic plant Striga hermonthica has been causing devastating damage to the crop production in Africa. Because Striga requires host-generated strigolactones to germinate, the identification of selective and potent strigolactone agonists could help control these noxious weeds. We developed a selective agonist, sphynolactone-7, a hybrid molecule originated from chemical screening, that contains two functional modules derived from a synthetic scaffold and a core component of strigolactones. Cooperative action of these modules in the activation of a high-affinity strigolactone receptor ShHTL7 allows sphynolactone-7 to provoke Striga germination with potency in the femtomolar range. We demonstrate that sphynolactone-7 is effective for reducing Striga parasitism without impinging on host strigolactone-related processes.

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  53. Unidirectional molecular assembly alignment on graphene enabled by nanomechanical symmetry breaking Reviewed International coauthorship International journal

    Liu Hong, Taishi Nishihara, Yuh Hijikata, Yuhei Miyauchi, Kenichiro Itami

    Scientific Reports   Vol. 8 ( 1 )   2018.12

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    Precise fabrication of molecular assemblies on a solid surface has long been of central interest in surface science. Their perfectly oriented growth only along a desired in-plane direction, however, remains a challenge, because of the thermodynamical equivalence of multiple axis directions on a solid-surface lattice. Here we demonstrate the successful fabrication of an in-plane, unidirectional molecular assembly on graphene. Our methodology relies on nanomechanical symmetry breaking effects under atomic force microscopy tip scanning, which has never been used in molecular alignment. Individual one-dimensional (1D) molecular assemblies were aligned along a selected symmetry axis of the graphene lattice under finely-tuned scanning conditions after removing initially-adsorbed molecules. Experimental statistics and computational simulations suggest that the anisotropic tip scanning locally breaks the directional equivalence of the graphene surface, which enables nucleation of the unidirectional 1D assemblies. Our findings will open new opportunities in the molecular alignment control on various atomically flat surfaces.

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  54. Theoretical analysis of orientations and tautomerization of genistein in β-cyclodextrin Reviewed International coauthorship International journal

    Chonnikan Hanpaibool, Tipsuda Chakcharoensap, Arifin, Yuh Hijikata, Stephan Irle, Peter Wolschann, Nawee Kungwan, Piamsook Pongsawasdi, Puey Ounjai, Thanyada Rungrotmongkol

    Journal of Molecular Liquids   Vol. 265   page: 16 - 23   2018.9

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    Genistein is an isoflavone with promising pharmaceutical applications. However, its low water solubility interferes with its potency, and therefore cyclodextrins (CDs) have been considered as possible drug delivery system (DDS). To investigate the complexation mechanism of genistein in cyclodextrin, we employed molecular dynamics (MD) simulations based on classical potentials and the density-functional tight-binding (DFTB) quantum chemical potential. Both classical and quantum chemical MD simulations predict that the phenol ring of genistein is preferentially complexed in the cavity of CD. The complexation process reduces the water-accessible solvation shell, and it is found that a hydrogen bond is formed between genistein and CD. The DFTB-based MD simulations reveal that spontaneous keto-enol tautomerization occurs even within a hundred picoseconds, which suggests that the encapsulated genistein is complexed in the ordinary enol form of the drug molecule. Analyses of the molecular charge distributions suggest that electrostatic interactions partially induce the complex formation, rather than extensive formation of hydrogen bonds.

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  55. Nanopore-induced host-guest charge transfer phenomena in a metal-organic framework Reviewed International journal

    S. Yamamoto, J. Pirillo, Y. Hijikata, Z. Zhang, K. Awaga

    Chemical Science   Vol. 9 ( 13 ) page: 3282 - 3289   2018.2

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    A spontaneous entrapment of electron-donating small guest molecules, including tetrathiafulvalene (TTF) and N,N,N′,N′-tetramethyl-1,3-propanediamine (TMPDA), was realized in a structurally flexible metal-organic framework, {Mn7(2,7-AQDC)6(2,6-AQDC)(DMA)6}∞ (AQDC = anthraquinone dicarboxylates, DMA = N,N-dimethylacetamide), with electron-accepting anthraquinone groups, generating two MOF guest charge transfer complexes: {Mn7(2,7-AQDC)6(2,6-AQDC)(DMA)6(TTF)5} and {Mn7(2,7-AQDC)6(2,6-AQDC)(DMA)4(H2O)2(TMPDA)7}. Using a mild impregnation procedure, single crystals of the target complexes were obtained via a crystal-to-crystal conversion, and the crystals were suitable for structural analysis. Single crystal X-ray analysis demonstrated the different arrangements of these intercalated donor molecules: some donor molecules interacted with the anthraquinone groups and formed infinite D-A-A-D stacks, some appeared beside the anthraquinone groups but only formed donor-acceptor pairs, and the remainder of the molecules simply filled the space. The charge transfer between the guests and the framework was spectroscopically confirmed, and the radical densities on the organic species were estimated using magnetic susceptibility measurements. Compared with a solid-state mixture of anthraquinone and donor molecules, the evenly distributed donor molecules in the micropores of the MOF resulted in a "solid solution" state and significantly promoted the degree of charge transfer between donors and acceptors. Such an encapsulation process may be adopted as a new strategy for post-modification of the electronic and magnetic properties of MOFs, as well as for generating new semiconducting charge-transfer complexes.

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  56. Ruthenium Nanoparticle-Decorated Porous Organic Network for Direct Hydrodeoxygenation of Long-Chain Fatty Acids to Alkanes Reviewed International coauthorship International journal

    Sujan Mondal, Ramana Singuru, Subhash Chandra Shit, Taku Hayashi, Stephan Irle, Yuh Hijikata, John Mondal, Asim Bhaumik

    ACS Sustainable Chemistry and Engineering   Vol. 6 ( 2 ) page: 1610 - 1619   2018.2

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    With the rapidly diminishing fossil fuel resources, development of a new strategy for synthesis of biofuels from renewable resources can provide a sustainable alternative to our energy demand. We present the design, synthesis, and characterization of a new porous organic network (TpPON) through acid-catalyzed condensation of 1,3,5-triformylphloroglucinol (Tp) and triphenylamine (TPA). Ru0 nanoparticles are successfully fabricated at the porous surface of TpPON to obtain a novel catalytic system Ru@TpPON, which exhibits excellent catalytic performance together with outstanding stability for the hydrodeoxygenation of various vegetable oils to long-chain alkanes in water, and thus TpPON has wide potential for large-scale biodiesel production from renewable resources.

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  57. A New Porous Polymer for Highly Efficient Capacitive Energy Storage Reviewed International coauthorship International journal

    Piyali Bhanja, Sabuj K. Das, Kousik Bhunia, Debabrata Pradhan, Taku Hayashi, Yuh Hijikata, Stephan Irle, Asim Bhaumik

    ACS Sustainable Chemistry and Engineering   Vol. 6 ( 1 ) page: 202 - 209   2018.1

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    The new porous polymer TPDA-1 has been synthesized via solvothermal Schiff base condensation reaction between two organic monomers, i.e., 2,4,6-trihydroxyisophthalaldehyde and 1,3,5-tris(4-aminophenyl)triazine. The TPDA-1 material showed a very high specific capacitance of 469.4 F g-1, at 2 mV s-1 scan rate, together with a high specific surface area of 545 m2 g-1. It also exhibited excellent cyclic stability with 95% retention of its initial specific capacitance after 1000 cycles at 5 A g-1, suggesting its potential as a high performance supercapacitor. Extended π-conjugation and ion conduction inside the micropores throughout the whole polymeric matrix and high BET surface area could be responsible for this high supercapacitor performance in energy storage device. TPDA-1 has been characterized thoroughly by various electrochemical techniques such as cyclic voltammetry, galvanic charge-discharge, and electrochemical impedance spectroscopy. Our experimental results suggested a high potential of this porous polymer in energy storage devices for future generation.

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  58. End-capping π-conjugated systems with medium-sized sulfur-containing rings: A route towards solution-processable air-stable semiconductors Reviewed International journal

    Aiko Fukazawa, Yusuke Toda, Masahiro Hayakawa, Anna Sekioka, Hiroyuki Ishii, Toshihiro Okamoto, Jun Takeya, Yuh Hijikata, Shigehiro Yamaguchi

    Chemistry - A European Journal   Vol. 24 ( 44 ) page: 11503 - 11510   2018

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    © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim. The sulfur-containing nine-membered heterocycle thiacyclononene (TN) was evaluated as a new type of endcapping group for π-conjugated systems. A systematic study on TN-capped α-oligothiophenes (TNnTs; n=4–7) revealed that the capping with TN, which adopts a bent conformation, imparts the resulting oligothiophenes with drastically increased solubility at approximately 140oC and high electrochemical stability, whereas the electronic structure remains virtually unperturbed. The even-numbered oligothiophenes TN4T and TN6T form characteristic offset herringbone-type packing structures on account of the steric repulsion between the TN rings and the presence of intermolecular nonbonding S···S interactions. This packing mode in combination with the high solubility enabled the solutionprocess fabrication of field-effect transistors based on TN6T, which exhibited a high performance without degradation even upon exposure to air.

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  59. Systematic Study of Photoluminescence Enhancement in Monolayer Molybdenum Disulfide by Acid Treatment Reviewed International journal

    Kiriya Daisuke, Hijikata Yuh, Pirillo Jenny, Kitaura Ryo, Murai Akihiko, Ashida Atsushi, Yoshimura Takeshi, Fujimura Norifumi

    Langmuir   Vol. 34 ( 35 ) page: 10243 - 10249   2018

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    Copyright © 2018 American Chemical Society. Monolayer molybdenum disulfide (MoS2) is an atomically thin semiconducting material with a direct band gap. This physical property is attributable to atomically thin optical devices such as sensors, light-emitting devices, and photovoltaic cells. Recently, a near-unity photoluminescence (PL) quantum yield of a monolayer MoS2 was demonstrated via a treatment with a molecular acid, bis(trifluoromethane)sulfonimide (TFSI); however, the mechanism still remains a mystery. Here, we work on PL enhancement of monolayer MoS2 by treatment of Brønsted acids (TFSI and sulfuric acid (H2SO4)) to identify the importance of the protonated environment. In TFSI as an acid, different solvents - 1,2-dichloroethane (DCE), acetonitrile, and water - were studied, as they show quite different acidity in solution. All of the solvents showed PL enhancement, and the highest was observed in DCE. This behavior in DCE would be due to the higher acidity than others have. Acids from different anions can also be studied in water as a common solvent. Both TFSI and H2SO4 showed similar PL enhancement (∼4-8 enhancement) at the same proton concentration, indicating that the proton is a key factor to enhance the PL intensity. Finally, we considered another cation, Li+ from Li2SO4, instead of H2SO4, in water. Although Li and H atoms showed similar binding energy on MoS2 from theoretical calculations, Li2SO4 treatment showed little PL enhancement; only coexisting H2SO4 reproduced the enhancement. This study demonstrated the importance of a protonated environment to increase the PL intensity of monolayer MoS2. The study will lead to a solution to achieve high optical quality and to implementation for atomically thin optical devices.

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  60. Tuning the flexibility of interpenetrated frameworks by a small difference in the fluorene moiety Reviewed International coauthorship International journal

    Yunsheng Ma, Yuki Harada, Akihiro Hori, Yuh Hijikata, Liangchun Li, Ryotaro Matsuda

    DALTON TRANSACTIONS   Vol. 46 ( 44 ) page: 15200 - 15203   2017.11

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    [Zn-2(FDC)(2)(bpy)] (LMOF-202) and [Zn-2(OFDC)(2)(bpy)] (LMOF-201) (FDC: fluorene-2,7-dicarboxylate, OFDC: 9-fluorenone-2,7-dicarboxylate, bpy: 4,4'-bipyridine) have interpenetrated isostructures. However, their gas sorption behaviors indicate that LMOF-202 is rigid, whereas LMOF-201 is flexible. We found that the structural flexibility of LMOF-201 was due to the addition of only one oxygen atom into the ligand.

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  61. Development of a Porous Coordination Polymer with a High Gas Capacity Using a Thiophene-Based Bent Tetracarboxylate Ligand Reviewed International coauthorship

    Wang Fei, Kusaka Shinpei, Hijikata Yuh, Hosono Nobuhiko, Kitagawa Susumu

    ACS APPLIED MATERIALS & INTERFACES   Vol. 9 ( 39 ) page: 33455-33460   2017.10

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  62. Electrically Activated Conductivity and White Light Emission of a Hydrocarbon Nanoring-Iodine Assembly Reviewed

    Ozaki Noriaki, Sakamoto Hirotoshi, Nishihara Taishi, Fujimori Toshihiko, Hijikata Yuh, Kimura Ryuto, Irle Stephan, Itami Kenichiro

    ANGEWANDTE CHEMIE-INTERNATIONAL EDITION   Vol. 56 ( 37 ) page: 11196-11202   2017.9

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  63. Structural Diversification of Light-Metal Coordination Polymers Using 4-(Methylsulfonyl)benzoate with a Charge-Polarized Neutral Methylsulfonyl Coordination Moiety Reviewed International journal

    Rika Ochi, Shin-ichiro Noro, Yuh Hijikata, Kazuya Kubo, Takayoshi Nakamura

    EUROPEAN JOURNAL OF INORGANIC CHEMISTRY   Vol. 34 ( 34 ) page: 4013 - 4019   2017.9

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    We attempted the synthesis and crystallographic characterization of light-metal coordination polymers (CPs) using a 4-(methylsulfonyl)benzoate (msbza(-)) ligand with a charge-polarized neutral methylsulfonyl coordination moiety, in order to diversify the limited structures of light-metal CPs, as compared with heavy-metal CPs. As expected from the results of DFT calculations, all of the obtained CPs {three-dimensional (3D) [Mg2Na2(msbza)(6)(H2O)(3)](n) (1), two-dimensional (2D) [KH(msbza)(2)](n) (2) and 2D [Na(msbza)](n) (3)} exhibited coordination of the methylsulfonyl moiety to light-metal cations, in addition to coordination of the carboxylate. These structural features suggest that the use of a neutral methylsulfonyl coordination site is a powerful tool for the structural diversification of light-metal CPs. In addition, the 3D CP 1, with the rare and unique tetranuclear Mg2Na2 secondary building unit, showed an unprecedented single-crystal-to-single-crystal transformation via the low-crystalline state.

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  64. Coupled Cluster and Density Functional Studies of Atomic Fluorine Chemisorption on Coronene as Model Systems for Graphene Fluorination

    Hutama A. S., Hijikata Y., Irle S.

    JOURNAL OF PHYSICAL CHEMISTRY C   Vol. 121 ( 27 ) page: 14888-14898   2017.7

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  65. Coupled cluster and density functional studies of atomic fluorine chemisorption on coronene as model systems for graphene fluorination Reviewed International journal

    Aulia Sukma Hutama, Yuh Hijikata, Stephan Irle

    Journal of Physical Chemistry C   Vol. 121   page: 14888-14898   2017.6

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  66. Electrically activated conductivity and white light emission of a hydrocarbon nanoring-iodine assembly Reviewed

    Noriaki Ozaki, Hirotoshi Sakamoto, Taishi Nishihara, Toshihiko Fujimori, Yuh Hijikata , Ryuto Kimura, Stephan Irle, Kenichiro Itami

    Angewandte Chemie International Edition   Vol. 56   page: 11196 –11202   2017.6

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  67. Structural influence of transition metal (Sc, Y, and Lu) atoms inside gold nanoparticles Reviewed International coauthorship

    Zhao Li Xia, Hijikata Yuh, Irle Stephan

    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY   Vol. 117 ( 12 )   2017.6

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  68. Constructing Sulfonic Acid Functionalized Anthracene Derived Conjugated Porous Organic Polymer for Efficient Metal-Free Catalytic Acetalization of Bio-Glycerol Reviewed International coauthorship International journal

    Sudipta K. Kundu, Ramana Singuru, Taku Hayashi, Yuh Hijikata, Stephan Irle, John Mondal

    CHEMISTRYSELECT   Vol. 2 ( 17 ) page: 4705 - 4716   2017.6

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    Sulfonic acid (-SO3H) functionalized anthracene derived conjugated porous organic polymer (AnPOP-SO3H) have been constructed through Friedel-Crafts alkylation of anthracene by using formaldehyde dimethyl acetal as a cross-linker and anhydrous FeCl3 as a promoter followed by sulfonation of aromatic rings using chlorosulfonic acid under controlled reaction conditions. Morphological evolution, porous structure, nature and strength of the acid sites and structural integrity with different chemical environments have been comprehensively examined by employing HR-TEM (High Resolution Transmission Electron Microscopy), FE-SEM (Field Emission-Scanning Electron Microscopy), Powder X-ray diffraction, N-2 sorption, NH3-TPD (Temperature Programmed Desorption), solid state C-13 CP MAS-NMR (Cross Polarization Magic Angle Spinning-Nuclear Magnetic Resonance), HAADF-STEM (High Angle Annular Dark Field-Scanning Transmission Electron Microscopy) with the corresponding elemental mapping and FT-IR (Fourier Transform Infrared) spectroscopic tools. This newly designed AnPOP-SO3H metal-free organocatalyst exhibited an excellent catalytic activity in the acetalization of Bio-Glycerol with acetone, furfural, and benzaldehyde under solvent free and ambient temperature conditions to furnish 2,2-dimethyl-1,3-dioxalane-4-methanol (solketal) derivatives, with quantitative conversion and good selectivities. An enhancement in the catalytic performance of the nanohybrid metal-free solid acid catalyst is observed compared with the conventional reported catalysts which could be attributed to the presence of high acidic sites, huge surface area accompanied with the highly rigid cross linked framework thereby facilitating easy diffusion of organic substrates to interact with the catalytic active sites and prohibiting water diffusion inside the pore owing to the hydrophobic nature of the catalyst. The investigated AnPOP-SO3H represents a novel class of promising heterogeneous metal-free organocatalyst with ten recycles in succession and no sign of catalyst deactivation, useful for the transformation of Bio-Glycerol to value-added chemicals in an eco-friendly manner for future industry.

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  69. Polymorphism of [6]Cycloparaphenylene for Packing Structure-dependent Host-Guest Interaction Reviewed International journal

    Tomohiro Fukushima, Hirotoshi Sakamoto, Kohei Tanaka, Yuh Hijikata, Stephan Irle, Kenichiro Itami

    CHEMISTRY LETTERS   Vol. 46 ( 6 ) page: 855 - 857   2017.6

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    Molecular carbon nanorings, [n]cycloparaphenylenes ([n]CPP), are a unique class of porous molecules with allbenzene surface. Herein, we report the preparation of polymorphs of [6] CPP crystals for the first time, and the discovery of their packing structure-dependent properties. We found that the herringbone-packed structure is thermodynamically more stable than the tubular-packed structure. We revealed that their host-guest interaction depends on the packing structures of [6] CPP: the tubular-packing affords one-dimensional open channels for weak guest sorption, while the herringbone-packing gives closed cavities for strong guest entrapment. This study exemplifies that the solid-state host-guest chemistry of CPP crystals can be directed by controlling their packing structures.

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  70. Development of a porous coordination polymer with a high gas capacity using a thiophene-based bent tetracarboxylate ligand Reviewed

    Fei Wang, Shinpei Kusaka, Yuh Hijikata, Nobuhiko Hosono, and Susumu Kitagawa

    ACS Applied Materials & Interface   Vol. 9   page: 33455-33460   2017.4

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    DOI: 10.1021/axsami.7b01568

  71. Double-Stranded Helical Oligomers Covalently Bridged by Rotary Cyclic Boronate Esters Reviewed International journal

    Hiroki Iida, Kenji Ohmura, Ryuta Noda, Soichiro Iwahana, Hiroshi Katagiri, Naoki Ousaka, Taku Hayashi, Yuh Hijikata, Stephan Irle, Eiji Yashima

    CHEMISTRY-AN ASIAN JOURNAL   Vol. 12 ( 8 ) page: 927 - 935   2017.4

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    Novel double helices covalently bridged by cyclic boronate esters were synthesized from complementary dimers with an m-terphenyl backbone joined by a chiral or achiral phenylene linker bearing diethyl boronates and diols, respectively. The X-ray crystallographic analysis and variable-temperature NMR and circular dichroism measurements, along with theoretical calculations, revealed that the double helices function as a molecular rotor in which the cyclic boronate ester units rotate, yielding two stable rotamers at low temperatures. Moreover, our data indicates that the covalently bonded double helices can undergo a unique helix-inversion simultaneously with a rotational motion of the boronate esters.

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  72. Structural influence of transition metal (Sc, Y, and Lu) atoms inside gold nanoparticles Reviewed

    Li-Xia Zhao, Yuh Hijikata, Stephan Irle

    International Journal of of Quantum Chemistry     2017.3

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    DOI: 0.1002/qua.25371

  73. Polymorphism of [6]cycloparapehylene for packing structure-dependent host-guest interactio Reviewed

    Tomohiro Fukushima, Hirotoshi Sakamoto, Yuh Hijikata, Stephan Irle, Kenichiro Itami

    Chemistry Letters   Vol. 46   page: 855-857   2017.3

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    DOI: 10.1246/c1.170210

  74. Metal organic cuboctahedra for synthetic ion channels with multiple conductance states Reviewed

    Ryuji Kawano, Nao Horike, Yuh Hijikata, Mio Kondo, Arnau Carne, Patrick Larpent, Toshihisa Osaki, Koki Kamiya, Susumu Kitagawa, Shoji Takeuchi, Shuhei Furukawa

    Chem   Vol. 2   page: 393-403   2017.3

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    DOI: 10.1016/j.chempr.2017.02.002

  75. Modulation of redox potentials utilizing the flexible coordination sphere of a penta-coordinate complex in the solid state Reviewed International coauthorship International journal

    Ryo Ohtani, Yuu Kitamura, Yuh Hijikata, Masaaki Nakamura, Leonard F. Lindoy, Shinya Hayami

    DALTON TRANSACTIONS   Vol. 46 ( 11 ) page: 3749 - 3754   2017.3

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    Slight changes in the coordination structure of the manganese(V)-nitrido anionic complex, [Mn-V(N) (CN)(4)](2-), induced by using a "lipid package" approach markedly made an impact on the corresponding redox potentials. The single crystals of four lipid assemblies, [dabco-(CH2)(n-1)-CH3](2)[Mn(N)(CN)(4)(H2O)]center dot xH(2)O (n = 15, 16, 17 and 18; dabco = 1,4-diazabicyclo[2,2,2] octane), were synthesized and solid-state cyclic voltammetric studies demonstrated that the [Mn-V(N)(CN)(4)](2)-anions with smaller "cross" NC-Mn-CN bond angles exhibit higher redox potentials. The observed trend reflects the energy change associated with the structural transformation from [Mn-V(N)(CN)(4)](2-)to [ Mn-VI(N)(CN)(4)](2-) and is supported by the results of DFT calculations. The NC-Mn-CN bond angles in the flexible [Mn(N)(CN)(4)](2-) structure exhibit excellent correlation with the redox potentials of the complexes in the solid state.

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  76. New Triazine-Based Covalent Organic Framework for High-Performance Capacitive Energy Storage Reviewed International coauthorship International journal

    Piyali Bhanja, Kousik Bhunia, Sabuj K. Das, Debabrata Pradhan, Ryuto Kimura, Yuh Hijikata, Stephan Irle, Asim Bhaumik

    CHEMSUSCHEM   Vol. 10 ( 5 ) page: 921 - 929   2017.3

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    The new covalent organic framework material TDFP-1 was prepared through a solvothermal Schiff base condensation reaction of the monomers 1,3,5-tris-(4-aminophenyl) triazine and 2,6-diformyl-4-methylphenol. Owing to its high specific surface area of 651 m(2)g(-1), extended pi conjugation, and inherent microporosity, TDFP-1 exhibited an excellent energy-storage capacity with a maximum specific capacitance of 354 Fg(-1) at a scan rate of 2 mVs(-1) and good cyclic stability with 95% retention of its initial specific capacitance after 1000 cycles at 10 Ag-1. The pi-conjugated polymeric framework as well as ionic conductivity owing to the possibility of ion conduction inside the micropores of approximately 1.5 nm make polymeric TDFP-1 a favorable candidate as a supercapacitor electrode material. The electrochemical properties of this electrode material were measured through cyclic voltammetry, galvanic charge-discharge, and electrochemical impedance spectroscopy, and the results indicate its potential for application in energy-storage devices.

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  77. Rhodium-Organic Cuboctahedra as Porous Solids with Strong Binding Sites Reviewed International journal

    Shuhei Furukawa, Nao Horike, Mio Kondo, Yuh Hijikata, Arnau Carne-Sanchez, Patrick Larpent, Nicolas Louvain, Stephane Diring, Hiroshi Sato, Ryotaro Matsuda, Ryuji Kawano, Susumu Kitagawe

    INORGANIC CHEMISTRY   Vol. 55 ( 21 ) page: 10843 - 10846   2016.11

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    The upbuilding of dirhodium tetracarboxylate paddlewheels into porous architectures is still challenging because of the inertness of equatorial carboxylates for ligand-exchange reaction. Here we demonstrate the synthesis of a new family of metal organic cuboctahedra by connecting dirhodium units through 1,3-benzenedicarboxylate and assembling cuboctahedra as porous solids. Carbon monoxide and nitric oxide were strongly trapped in the internal cavity thanks to the strong affinity of unsaturated axial coordination sites of dirhodium centers.

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  78. Theoretical analysis of structural diversity of covalent organic framework: Stacking isomer structures thermodynamics and kinetics Reviewed International coauthorship

    Taku Hayashi, Yuh Hijikata, Alister Page, Donglin Jiang, Stephan Irle

    Chemical Physics Letters   Vol. 664   page: 101-107   2016.9

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  79. Chiral-Selective Carbon Nanotube Etching with Ammonia: A Quantum Chemical Investigation Reviewed International coauthorship International journal

    Clothilde A. Eveleens, Yuh Hijikata, Stephan Irle, Alister J. Page

    JOURNAL OF PHYSICAL CHEMISTRY C   Vol. 120 ( 35 ) page: 19862 - 19870   2016.9

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    Density functional theory is employed to demonstrate how ammonia derived etchant radicals (H, NH, and NH2) can be used to promote particular (n,m) chirality single-walled carbon nanotube (SWCNT) caps during chemical vapor deposition (CVD) growth. We reveal that the chemical reactivity of these etchant radical species with SWCNTs depends on the SWCNT chirality. This reactivity is determined by the extent of disruption to the pi-conjugation of the cap structure caused by reaction with the etchant species. H and NH2 attack single carbon atoms and preferentially react with near-zigzag SWCNT caps, whereas NH prefers to attack across C-C bonds and selectively etches near-armchair SWCNT caps. We derive a model for predicting abundances of (n,m) SWCNTs in the presence of ammonia-derived radicals, which is consistent with (n,m) distributions observed in recent CVD experiments with ferrocene and ammonia. This model also demonstrates that chiral-selective etching of SWCNTs during CVD growth can be potentially exploited for achieving chirality control in standard CVD synthesis.

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  80. Chirality-Selective Carbon Nanotube Etching with Ammonia: A Quantum Chemical Investigation

    Clothilde A. Eveleens, Yuh Hijikata, Stephan Irle, Alister J. Page

    Journal of Physical Chemistry C   Vol. 120   page: 19862-19870   2016.8

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  81. Cycloparaphenylene as molecular porous carbon solid with uniform pores exhibiting adsorption-induce softness

    Hirotoshi Sakamoto, Toshihiko Fujimori, Xiaolin Li, Katsumi Kaneko, Kai Kan, Noriaki Ozaki, Yuh Hijikata, Stephan Irle, Kenichi Itami

    Chemical Science   Vol. 7   page: 4204-4210   2016.3

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  82. An Adsorbate Discriminatory Gate Effect in a Flexible Porous Coordination Polymer for Selective Adsorption of CO2 over C2H2 Reviewed International coauthorship International journal

    Maw Lin Foo, Ryotaro Matsuda, Yuh Hijikata, Rajamani Krishna, Hiroshi Sato, Satoshi Horike, Akihiro Hori, Jingui Duan, Yohei Sato, Yoshiki Kubota, Masaki Takata, Susumu Kitagawa

    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   Vol. 138 ( 9 ) page: 3022 - 3030   2016.3

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    The adsorptive separation of C2H2 and CO2 via porous materials is nontrivial due to the close similarities of their boiling points and kinetic diameters. In this work, we describe a new flexible porous coordination polymer (PCP) [Mn(bdc)(dpe)] (H(2)bdc = 1,4-benzenedicarboxylic acid, dpe = 1,2-di(4-pyridyl)ethylene) having zero-dimensional pores, which shows an adsorbate discriminatory gate effect. The compound shows gate opening, type abrupt adsorption for C2H2 but not for CO2, leading to an appreciable selective adsorption of CO2 over C2H2 at near ambient temperature (273 K). The origin of this unique selectivity, as unveiled by in situ adsorption-X-ray diffraction experiments and density functional theory calculations, is due to vastly different orientations between the phenylene ring of bdc and each gas in the nanopores. The structural change by photochemical transformation of this PCP via [2 + 2] photodimerization leads to the removal of inverse CO2/C2H2 selectivity, verifying the mechanism of the guest discriminatory gate effect.

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  83. Cycloparaphenylene as a molecular porous carbon solid with uniform pores exhibiting adsorption-induced softness Reviewed International journal

    Hirotoshi Sakamoto, Toshihiko Fujimori, Xiaolin Li, Katsumi Kaneko, Kai Kan, Noriaki Ozaki, Yuh Hijikata, Stephan Irle, Kenichiro Itami

    CHEMICAL SCIENCE   Vol. 7 ( 7 ) page: 4204 - 4210   2016

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    The molecular carbon nanoring, cycEoparaphenyEene (CPP), is fascinating as a new class of carbonaceous porous solids with the uniform structure of an all-benzene surface. We explored the feasibility of [12]CPP as a carbon-based porous material and uncovered its unique adsorption properties due to its shape and highly non polar surface. Unlike other porous carbon solids, [12]CPP shows stepwise adsorption behaviors sensitive to the functionahties of the guest molecules. In situ powder X-ray diffraction and infrared spectra provided insights into how [12]CPP accommodates the guest molecules with structural deformation retaining its structural periodicity during the whole adsorption process, which exemplifies that this molecular nanoring represents an unprecedented carbon-based soft porous solid.

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  84. A Convenient Strategy for Designing a Soft Nanospace: An Atomic Exchange in a Ligand with Isostructural Frameworks Reviewed International coauthorship International journal

    Yunsheng Ma, Ryotaro Matsuda, Hiroshi Sato, Yuh Hijikata, Liangchun Li, Shinpei Kusaka, Mawlin Foo, Fengfeng Xue, George Akiyama, Rongxin Yuan, Susumu Kitagawa

    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   Vol. 137 ( 50 ) page: 15825 - 15832   2015.12

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    Direct observation of gas molecules confined in the nanospace of porous materials by single-crystal X-ray diffraction (SXRD) technique is, significant because it leads to deep insight into the adsorption mechanism and the actual state of the adsorbents in molecular level. A recent study revealed that flexibility is one of the important factors to achieve periodic guest accommodation in the nanospace enabling direct observation of gas molecules. Here, we report a convenient strategy to tune the framework flexibility by just an atomic exchange in a ligand, which enables us to easily construct a soft nanospace as the best platform to study gas adsorption. Indeed, we succeeded to observe C2H2 and CO2 molecules confined in the pores of a flexible porous coordination polymer (PCP-N) in different configurations using SXRD measurement, whereas gas molecules in a rigid framework (PCP-C) isostructural to PCP-N were not seen crystallographically. The result of the coincident in situ powder X-ray diffraction and adsorption measurement for PCP-N unambiguously showed that the framework could flexibly transform to trap gas molecules with a commensurate fashion. In addition, for PCP-N, we found that the adsorbed gas molecules induced significant structural change involving dimensional change of the pore from one-dimensional to three-dimensional, and subsequently, additional gas molecules formed periodic molecular clusters in the nanospace.

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  85. High CO2/CH4 Selectivity of a Flexible Copper(II) Porous Coordination Polymer under Humid Conditions Reviewed International journal

    Shin-ichiro Noro, Ryotaro Matsuda, Yuh Hijikata, Yasutaka Inubushi, Sadamu Takeda, Susumu Kitagawa, Yukiko Takahashi, Masashi Yoshitake, Kazuya Kubo, Takayoshi Nakamura

    CHEMPLUSCHEM   Vol. 80 ( 10 ) page: 1517 - 1524   2015.10

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    The development of highly efficient CO2 separation materials is very important for environmental preservation and energy conservation. Crystalline porous coordination polymers (PCPs)/metal-organic frameworks are one of a number of promising types of porous materials for CO2 separation because of their controllable pore size, shape and surface function. Simultaneously, the unique structural flexibility of PCPs affords both high CO2 selectivity and inexpensive regeneration. However, this family of materials suffers from the coexistence of water that destroys the framework of PCPs and its adsorption in the pores is greater than that of CO2, which results in a deterioration in CO2-separation performance. Herein, a flexible and hydrophobic CuII PCP that is stable towards water has been designed and synthesised. This PCP has extremely high adsorption selectivity for CO2 over CH4, derived from its structural flexibility. Furthermore, the obtained water-tolerant flexible PCP, under CO2/CH4 mixed-gas conditions, exhibits highly selective CO2 adsorption over CH4, even in the presence of water.

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  86. Control of Molecular Rotor Rotational Frequencies in Porous Coordination Polymers Using a Solid-Solution Approach Reviewed International journal

    Munehiro Inukai, Tomohiro Fukushima, Yuh Hijikata, Naoki Ogiwara, Satoshi Horike, Susumu Kitagawa

    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   Vol. 137 ( 38 ) page: 12183 - 12186   2015.9

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    Rational design to control the dynamics of molecular rotors in crystalline solids is of interest because it offers advanced materials with precisely tuned functionality. Herein, we describe the control of the rotational frequency of rotors in flexible porous coordination polymers (PCPs) using a solid-solution approach. Solid-solutions of the flexible PCPs [{Zn(5-nitroisophthalate)(x)(5-methoxyisophthalate)(1-x)(deuterated 4,4'-bipyridyl)}(DMF-MeOH)](n) allow continuous modulation of cell volume by changing the solid-solution ratio x. Variation of the isostructures provides continuous changes in the local environment around the molecular rotors (pyridyl rings of the 4,4'-bipyridyl group), leading to the control of the rotational frequency without the need to vary the temperature.

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    Other Link: http://orcid.org/0000-0003-4883-5085

  87. Sequential Synthesis of Coordination Polymersomes Reviewed International journal

    Ryo Ohtani, Munehiro Inukai, Yuh Hijikata, Tetsuya Ogawa, Mikihito Takenaka, Masaaki Ohba, Susumu Kitagawa

    ANGEWANDTE CHEMIE-INTERNATIONAL EDITION   Vol. 54 ( 4 ) page: 1139 - 1143   2015.1

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    Novel organic-inorganic hybrid liposomes, so-called coordination polymersomes (CPsomes), with artificial domains that exhibit strong lateral cohesion were prepared by a three-step procedure that formed a coordinative interaction leading to a lipid bilayer. First, the lipophilic complex (dabco-C-18)[Mn(N)(CN)(4)(dabco-C-18)] (1; dabco-C-18(+)=1,4-diazabicyclo[2,2,2]octane-(CH2)(17)CH3 cation), was synthesized. 1 has a lipophilic alkyl tail part and a tetracyanometallate head group, which can be used for an expansion to two-dimensional coordination networks. Second, 1 and 1,2-dipalmitoyl-sn-glycero-3-phosphocholine were mixed to prepare the liposomes. Finally, CPsomes were obtained by the addition of transition-metal ions (M) to form unilamellar faceted liposomes with plain CP raft domains with MnCNM linkages. The concentration of 1 influences the size of the CP raft domains and the shape of the CPsomes. The synthesis of coordination polymers in lipid bilayers is a novel approach for the construction of artificial architectures as raft domains, for example, in cell membranes.

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  88. Porous coordination polymers with ubiquitous and biocompatible metals and a neutral bridging ligand Reviewed International journal

    Shin-ichiro Noro, Junya Mizutani, Yuh Hijikata, Ryotaro Matsuda, Hiroshi Sato, Susumu Kitagawa, Kunihisa Sugimoto, Yasutaka Inubushi, Kazuya Kubo, Takayoshi Nakamura

    NATURE COMMUNICATIONS   Vol. 6   page: 5851   2015.1

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    The design of inexpensive and less toxic porous coordination polymers (PCPs) that show selective adsorption or high adsorption capacity is a critical issue in research on applicable porous materials. Although use of Group II magnesium(II) and calcium(II) ions as building blocks could provide cheaper materials and lead to enhanced biocompatibility, examples of magnesium(II) and calcium(II) PCPs are extremely limited compared with commonly used transition metal ones, because neutral bridging ligands have not been available for magnesium(II) and calcium(II) ions. Here we report a rationally designed neutral and charge-polarized bridging ligand as a new partner for magnesium(II) and calcium(II) ions. The three-dimensional magnesium(II) and calcium(II) PCPs synthesized using such a neutral ligand are stable and show selective adsorption and separation of carbon dioxide over methane at ambient temperature. This synthetic approach allows the structural diversification of Group II magnesium(II) and calcium(II) PCPs.

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  89. Glass formation via structural fragmentation of a 2D coordination network Reviewed International journal

    D. Umeyama, N. P. Funnell, M. J. Cliffe, J. A. Hill, A. L. Goodwin, Y. Hijikata, T. Itakura, T. Okubo, S. Horike, S. Kitagawa

    CHEMICAL COMMUNICATIONS   Vol. 51 ( 64 ) page: 12728 - 12731   2015

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    The structure of a glass obtained by the melt quenching of a two-dimensional (2D) coordination network was examined. X-ray analyses disclosed a 2D-to-0D structural transformation before and after glass formation. The mechanism is unique to coordination compounds, as it is characterized by labile and flexible coordination bonds.

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  90. DRIFT and Theoretical Studies of Ethylene/Ethane Separation on Flexible and Microporous [Cu-2(2,3-pyrazinedicarboxylate)2(pyrazine)](n) Reviewed International journal

    Keisuke Kishida, Yumiko Watanabe, Satoshi Horike, Yoshihiro Watanabe, Yoshikuni Okumura, Yuh Hijikata, Shigeyoshi Sakaki, Susumu Kitagawa

    EUROPEAN JOURNAL OF INORGANIC CHEMISTRY   Vol. 2014 ( 17 ) page: 2747 - 2752   2014.6

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    The separation of olefins from paraffin is important for the production of industrial chemicals. Therefore, there is a need for a better separation system such as a pressure-swing adsorption (PSA) process. With regard to adsorbents that enable gas separation by PSA, CPL-1 {[Cu2(2,3-pyrazinedicarboxylate)2(pyrazine)]n} is an attractive porous material because of the flexibility and microporosity of the material, which provides it with a unique guest-responsive nature. Adsorption isotherm studies were conducted to elucidate the ethylene-selective adsorption properties of CPL-1, which was further examined by breakthrough experiments with ethylene-ethane binary gas mixtures at near room temperatures. Spectroscopic and computational approaches used to investigate the interaction between CPL-1 and the C2 gas molecules suggested that hydrogen bonds are important in the selective adsorption of ethylene over ethane.

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  91. Interaction of Various Gas Molecules with Paddle-Wheel-Type Open Metal Sites of Porous Coordination Polymers: Theoretical Investigation Reviewed International journal

    Yuh Hijikata, Shigeyoshi Sakaki

    INORGANIC CHEMISTRY   Vol. 53 ( 5 ) page: 2417 - 2426   2014.3

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    We theoretically evaluated binding energies (E-b's) between various gas molecules and the Cu center open metal site (Cu-OMS) of Cu paddle-wheel units, [Cu-2(O2CR)(4)] (R = H, Me, or Ph) using density functional theory (DFT) and MP2-MP4. The optimized geometry of the model system [Cu-2(O2CPh)(4)] agrees with the experimental structure. The E-b of CO with [Cu-2(O2CH)(4)] is only slightly different between the open-shell singlet and triplet states. The calculated E-b decreases in the order MeNC &gt; H2O &gt; MeCN &gt; C2H4 &gt; C2H2 &gt; CO &gt; CO2 &gt; N-2 &gt; CH4 &gt; H-2. The trend is discussed in terms of the electrostatic interaction energy (ES), exchange repulsion energy (EX), and charge-transfer (CT) + polarization (Pol) interaction energy at the Hartree-Fock level and the electron correlation effect. The ES increases linearly with an increase in E-b, while the EX decreases linearly with an increase in E-b. These relationships indicate that the ES compensates for the EX. In other words, the E-b does not depend on the sum of ES and EX, which corresponds to the static energy. The electron correlation effect contributes little to the above-mentioned decreasing order of E-b. The total E-b roughly increases with an increase in the CT+Pol term, suggesting that the CT+Pol term plays important roles in determining the trend of E-b. The shift of the stretching frequency of adsorbed gas molecules on the Cu-OMS is reproduced well by the DFT calculation with the model system [Cu-2(O2CH)(4)(L)(2)] (L = gas molecule). We found that the positive charge on the Cu significantly contributes to the shift in the end-on coordination gas molecules such as CO, MeNC, MeCN, and N-2. Although the shift has been generally discussed in terms of donation and back. donation, the present result indicates that the electrostatic potential field in the porous coordination polymer should be considered in the discussion of the frequency shift.

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  92. Self-Accelerating CO Sorption in a Soft Nanoporous Crystal Reviewed International journal

    Hiroshi Sato, Wataru Kosaka, Ryotaro Matsuda, Akihiro Hori, Yuh Hijikata, Rodion V. Belosludov, Shigeyoshi Sakaki, Masaki Takata, Susumu Kitagawa

    SCIENCE   Vol. 343 ( 6167 ) page: 167 - 170   2014.1

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    Carbon monoxide (CO) produced in many large-scale industrial oxidation processes is difficult to separate from nitrogen (N-2), and afterward, CO is further oxidized to carbon dioxide. Here, we report a soft nanoporous crystalline material that selectively adsorbs CO with adaptable pores, and we present crystallographic evidence that CO molecules can coordinate with copper(II) ions. The unprecedented high selectivity was achieved by the synergetic effect of the local interaction between CO and accessible metal sites and a global transformation of the framework. This transformable crystalline material realized the separation of CO from mixtures with N-2, a gas that is the most competitive to CO. The dynamic and efficient molecular trapping and releasing system is reminiscent of sophisticated biological systems such as heme proteins.

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  93. SOLVING THE NON-BORN-OPPENHEIMER SCHRODINGER EQUATION FOR THE HYDROGEN MOLECULAR ION WITH THE FREE COMPLEMENT METHOD. II. HIGHLY ACCURATE ELECTRONIC, VIBRATIONAL, AND ROTATIONAL EXCITED STATES Reviewed International journal

    Hiroyuki Nakashima, Yuh Hijikata, Hiroshi Nakatsuji

    ASTROPHYSICAL JOURNAL   Vol. 770 ( 2 )   2013.6

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    Highly accurate wave functions of the ground and electronic (1s sigma(g) g and 3d sigma(g)), vibrational (v = 0-15 for 1s sigma(g) and v = 0-8 for 3d sigma(g)), and rotational (L = 0-6: S-1, P-3, D-1, F-3, (1)G, H-3, and I-1) excited states of the hydrogen molecular ion were obtained by solving the non-Born-Oppenheimer (non-BO) Schrodinger equation using the free complement (FC) method. The vibronic states belonging to the electronic excited state 3d sigma(g) are embedded in the continuum of the dissociation, H(1s) + H+. Nevertheless, they exist as physical bound states that have negligible coupling with the continuum. The complex scaled Hamiltonian was employed to analyze the bound and/or resonance natures of the obtained eigenstates, and a new resonance state appeared between the above two electronic states. We numerically proved that the FC method is a reliable theoretical tool for investigating non-BO quantum effects, and it should be available for various studies of hydrogen-related space chemistry and low-temperature physics.

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  94. Rational Synthesis of a Porous Copper(II) Coordination Polymer Bridged by Weak Lewis-Base Inorganic Monoanions Using an Anion-Mixing Method Reviewed International journal

    Shin-ichiro Noro, Katsuo Fukuhara, Yuh Hijikata, Kazuya Kubo, Takayoshi Nakamura

    INORGANIC CHEMISTRY   Vol. 52 ( 10 ) page: 5630 - 5632   2013.5

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    The use of divalent Cu-II ions and an anion-mixing method led to the rational construction of a porous coordination polymer bridged by weak Lewis base inorganic CF3SO3- monoanions.

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  95. Pore design of two-dimensional coordination polymers toward selective adsorption Reviewed International journal

    Yuh Hijikata, Satoshi Horike, Masayuki Sugimoto, Munehiro Inukai, Tomohiro Fukushima, Susumu Kitagawa

    Inorganic Chemistry   Vol. 52 ( 7 ) page: 3634 - 3642   2013.4

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    We have synthesized four porous coordination polymers (PCPs) using Zn 2+, 4,4′-sulfonyldibenzoate (sdb), and four types of dinitrogen linker ligands, 1,4-diazabicyclo[2,2,2]octane (dabco), 1,4-bis(4-pyridyl) benzene (bpb), 3,6-bis(4-pyridyl)-1,2,4,5-tetrazine (bpt), and 4,4′-bipyridyl (bpy). The bent sdb ligands form a rhombic space connected by zinc paddle-wheel units to form a one-dimensional double chain, and each dinitrogen ligand linked the one-dimensional double chains. There are different assembled structures of two-dimensional sheets with the same connectivities between Zn2+ and the organic ligands. [Zn2(sdb) 2(dabco)]n (1) has a noninterpenetrated and noninterdigitated structure, [Zn2(sdb)2(bpb)]n (2) and [Zn2(sdb)2(bpt)]n (3) have interdigitated structures, and [Zn2(sdb)2(bpy)] n (4) has an interpenetrated structure. The length of the dinitrogen ligands dominated their assembled structures and flexibility, which influence the adsorption properties. The flexible frameworks of 2 and 3 provide different stepwise adsorption behaviors for CO2, CH4, C 2H6, and C2H4 affected by their pore diameters and the properties of the gases. Their different adsorption properties were revealed by IR spectroscopy and X-ray analysis under a gas atmosphere. The framework of 4 possesses less flexibility and a smaller void space than the others and a negligible amount of CH4 was adsorbed; however, 4 can adsorb either C2H6 or C2H 4 through the gate-opening phenomenon. Measurement of the solid-state 2H NMR was also carried out to investigate the relationship between the framework structure and the dynamics of bpy with regard to the lower flexibility of 4. We have demonstrated a strategy to control the pore size and assembled structures toward selective adsorption properties of PCPs. © 2013 American Chemical Society.

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  96. Highly Selective CO2 Adsorption Accompanied with Low-Energy Regeneration in a Two-Dimensional Cu(II) Porous Coordination Polymer with Inorganic Fluorinated PF6- Anions Reviewed International journal

    Shin-ichiro Noro, Yuh Hijikata, Munehiro Inukai, Tomohiro Fukushima, Satoshi Horike, Masakazu Higuchi, Susumu Kitagawa, Tomoyuki Akutagawa, Takayoshi Nakamura

    INORGANIC CHEMISTRY   Vol. 52 ( 1 ) page: 280 - 285   2013.1

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    High selectivity and low-energy regeneration for adsorption of CO2 gas were achieved concurrently in a two-dimensional Cu(II) porous coordination polymer, [Cu-(PF6)(2)(4,4'-bpy)(2)] (4,4'-bpy = 4,4'-bipyridine), containing inorganic fluorinated PF6- anions that can act as moderate interaction sites for CO2 molecules.

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  97. Fe2+-based layered porous coordination polymers and soft encapsulation of guests via redox activity Reviewed International journal

    Satoshi Horike, Masayuki Sugimoto, Kanokwan Kongpatpanich, Yuh Hijikata, Munehiro Inukai, Daiki Umeyama, Shinji Kitao, Makoto Seto, Susumu Kitagawa

    JOURNAL OF MATERIALS CHEMISTRY A   Vol. 1 ( 11 ) page: 3675 - 3679   2013

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    2-D layer type porous coordination polymers containing redox active Fe2+ centers were synthesized. One of the compounds [Fe(isophthalate)(4,4'-bipyridyl)] showed structural flexibility via guest adsorption, and we observed reversible Fe2+ and Fe3+ switching by iodine insertion. The composite showed electric conductivity.

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  98. Anion-dependent host-guest properties of porous assemblies of coordination complexes (PACs), [Cu(A)(2)(py)(4)] (A = PF6, BF4, CF3SO3, and CH3SO3; py = pyridine), based on Werner-type copper(II) complexes in the solid state Reviewed International journal

    Shin-ichiro Noro, Katsuo Fukuhara, Kunihisa Sugimoto, Yuh Hijikata, Kazuya Kubo, Takayoshi Nakamura

    DALTON TRANSACTIONS   Vol. 42 ( 31 ) page: 11100 - 11110   2013

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    We report the syntheses and crystal structures of novel porous assemblies of coordination complexes (PACs) with/without guest molecules, alpha-[Cu(A)(2)(py)(4)] (alpha-PAC-2-A (A = PF6, BF4, CF3SO3, and CH3SO3); py = pyridine), gamma-{[Cu(PF6)(2)(py)(4)]center dot 2guest} (gamma-PAC-2-PF6 superset of 2guest (guest = acetone and py)), gamma-{[Cu(BF4)(2)-(py)(4)]center dot 2acetone} (gamma-PAC-2-BF4 superset of 2acetone), and beta-{[Cu(CH3SO3)(2)(py)(4)]center dot 2.67H(2)O} (beta-PAC-2-CH3SO3 superset of 2.67H(2)O). The single-crystal X-ray diffraction analyses of alpha-PAC-2-A show that alpha-PAC-2-A have dense packing structures, in which anions of the discrete coordination complexes form weak hydrogen-bonding and anion-pi interactions. In contrast, gamma-PAC-2-PF6 superset of 2guest, gamma-PAC-2-BF4 superset of 2acetone, and beta-PAC-2-CH3SO3 superset of 2.67H(2)O form guest-including structures with coordination environments around the Cu-II atoms similar to the a-forms. The vapour adsorption measurements for MeCN and acetone in alpha-PAC-2-A suggest that the adsorption associated with structural transformations is induced by weak Lewis-base PF6- and BF4- anions covered only with fluorine atoms, which weaken the host-host interactions.

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  99. Siloxane D4 capture by hydrophobic microporous materials Reviewed International journal

    Yasuko Mito-Oka, Satoshi Horike, Yusuke Nishitani, Tadao Masumori, Munehiro Inukai, Yuh Hijikata, Susumu Kitagawa

    JOURNAL OF MATERIALS CHEMISTRY A   Vol. 1 ( 27 ) page: 7885 - 7888   2013

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    Porous substances, including crystalline coordination materials and an amorphous organic polymer, were studied for their selective adsorption of siloxane D4. The investigated materials demonstrated a level of uptake comparable to that of conventional activated carbon.

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  100. A Switchable Molecular Rotator: Neutron Spectroscopy Study on a Polymeric Spin-Crossover Compound Reviewed International coauthorship International journal

    J. Alberto Rodriguez-Velamazan, Miguel A. Gonzalez, Jose A. Real, Miguel Castro, M. Carmen Munoz, Ana B. Gaspar, Ryo Ohtani, Masaaki Ohba, Ko Yoneda, Yuh Hijikata, Nobuhiro Yanai, Motohiro Mizuno, Hideo Ando, Susumu Kitagawa

    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   Vol. 134 ( 11 ) page: 5083 - 5089   2012.3

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    A quasielastic neutron scattering and solid-state H-2 NMR spectroscopy study of the polymeric spin-crossover compound {Fe(pyrazine)[Pt(CN)(4)]} shows that the switching of the rotation of a molecular fragment- the pyrazine ligand-occurs in association with the change of spin state. The rotation switching was examined on a wide time scale (10(-13)-10(-3) s) by both techniques, which clearly demonstrated the combination between molecular rotation and spin-crossover transition under external stimuli (temperature and chemical). The pyrazine rings are seen to perform a 4-fold jump motion about the coordinating nitrogen axis in the high-spin state. In the low-spin state, however, the motion is suppressed, while when the system incorporates benzene guest molecules, the movements of the system are even more restricted.

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  101. Ligand-based solid solution approach to stabilisation of sulphonic acid groups in porous coordination polymer Zr6O4(OH)(4)(BDC)(6) (UiO-66) Reviewed International journal

    Maw Lin Foo, Satoshi Horike, Tomohiro Fukushima, Yuh Hijikata, Yoshiki Kubota, Masaki Takata, Susumu Kitagawa

    DALTON TRANSACTIONS   Vol. 41 ( 45 ) page: 13791 - 13794   2012

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    By adopting a ligand-based solid solution approach, the sulphonic acid functional group can be successfully incorporated into a porous coordination polymer with UiO-66 structure type. Zr6O4(OH)(4)(BDC-SO3H)(1.1)(BDC)(4.9) possesses enhanced heat of adsorption for carbon dioxide and acetone compared to Zr6O4(OH)(4)(BDC)(6).

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  102. Investigation of post-grafted groups of a porous coordination polymer and its proton conduction behavior Reviewed

    Inukai, Munehiro and Horike, Satoshi and Umeyama, Daiki and Hijikata, Yuh and Kitagawa, Susumu

    Dalton Transactions   Vol. 41 ( 43 ) page: 13261-13263   2012

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  103. Design of Flexible Lewis Acidic Sites in Porous Coordination Polymers by using the Viologen Moiety Reviewed

    Higuchi, Masakazu and Nakamura, Kohei and Horike, Satoshi and Hijikata, Yuh and Yanai, Nobuhiro and Fukushima, Tomohiro and Kim, Jungeun and Kato, Kenichi and Takata, Masaki and Watanabe, Daisuke and Oshima, Shinji and Kitagawa, Susumu

    Angewandte Chemie International Edition   Vol. 51 ( 33 ) page: 8369-8372   2012

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    DOI: 10.1002/anie.201203834

  104. Relationship between Channel and Sorption Properties in Coordination Polymers with Interdigitated Structures Reviewed

    Hijikata, Yuh and Horike, Satoshi and Sugimoto, Masayuki and Sato, Hiroshi and Matsuda, Ryotaro and Kitagawa, Susumu

    Chemistry -A European Journal   Vol. 17 ( 18 ) page: 5138-5144   2011

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  105. Gas detection by structural variations of fluorescent guest molecules in a flexible porous coordination polymer Reviewed

    Yanai, Nobuhiro and Kitayama, Koji and Hijikata, Yuh and Sato, Hiroshi and Matsuda, Ryotaro and Kubota, Yoshiki and Takata, Masaki and Mizuno, Motohiro and Uemura, Takashi and Kitagawa, Susumu

    Nature Materials   Vol. 10 ( 10 ) page: 787-793   2011

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    DOI: 10.1038/NMAT3104

  106. Confinement of Mobile Histamine in Coordination Nanochannels for Fast Proton Transfer Reviewed

    Umeyama, Daiki and Horike, Satoshi and Inukai, Munehiro and Hijikata, Yuh and Kitagawa, Susumu

    Angewandte Chemie International Edition   Vol. 50 ( 49 ) page: 11706-11709   2011

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  107. Differences of crystal structure and dynamics between a soft porous nanocrystal and a bulk crystal Reviewed

    Hijikata, Yuh and Horike, Satoshi and Tanaka, Daisuke and Groll, Juergen and Mizuno, Motohiro and Kim, Jungeun and Takata, Masaki and Kitagawa, Susumu

    Chemical Communications   Vol. 47 ( 27 ) page: 7632-7634   2011

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  108. Selective sorption of oxygen and nitric oxide by an electron-donating flexible porous coordination polymer Reviewed International journal

    Satoru Shimomura, Masakazu Higuchi, Ryotaro Matsuda, Ko Yoneda, Yuh Hijikata, Yoshiki Kubota, Yoshimi Mita, Jungeun Kim, Masaki Takata, Susumu Kitagawa

    NATURE CHEMISTRY   Vol. 2 ( 8 ) page: 633 - 637   2010.8

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    Porous coordination polymers are materials formed from metal ions that are bridged together by organic linkers and that can combine two seemingly contradictory properties-crystallinity and flexibility. Porous coordination polymers can therefore create highly regular yet dynamic nanoporous domains that are particularly promising for sorption applications. Here, we describe the effective selective sorption of dioxygen and nitric oxide by a structurally and electronically dynamic porous coordination polymer built from zinc centres and tetracyanoquinodimethane (TCNQ) as a linker. In contrast to a variety of other gas molecules (C(2)H(2), Ar, CO(2), N(2) and CO), O(2) and NO are accommodated in its pores. This unprecedented preference arises from the concerted effect of the charge-transfer interaction between TCNQ and these guests, and the switchable gate opening and closing of the pores of the framework. This system provides further insight into the efficient recognition of small gas molecules.

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  109. Functionalization of Coordination Nanochannels for Controlling Tacticity in Radical Vinyl Polymerization Reviewed International journal

    Takashi Uemura, Yukari Ono, Yuh Hijikata, Susumu Kitagawa

    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   Vol. 132 ( 13 ) page: 4917 - 4924   2010.4

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    Systematic functionalization of porous coordination polymers (PCPs), [Cu(2)(L)(2)(ted)](n) (where L = dicarboxylates and ted = triethylenediamine), by introducing various substituents onto the component organic ligand, L, was performed to regulate the radical polymerization of methyl methacrylate (MMA) in the nanochannels. The effect of the substituent groups on stereoregularity of the resulting poly(methyl methacrylate) (PMMA) was observed, where the tacticity of the PMMA strongly depended on the number and position of the substituent. In particular, polymerization of MMA in [Cu(2)(2,5-dimethoxyterephthalate)(2)(ted)](n) gave PMMA with high isotactic and heterotactic triad fractions, which is one of the most effective systems for changing the tacticity of PMMA in radical polymerization. To understand the mechanism of this drastic stereoregularity change, a variety of experimental and theoretical analyses, such as IR, N(2) adsorption, a statics study, and molecular dynamics (MD) calculations, were performed. Accurate MD calculations were helpful to determine the most plausible structures of [Cu(2)(L)(2)(ted)](n) and revealed that the specific channel shape of [Cu(2)(2,5-dimethoxyterephthalate)(2)(ted)](n) induces the large tacticity change of the resulting PMMA.

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  110. Porous Coordination Polymer with Pyridinium Cationic Surface, [Zn-2(tpa)(2)(Cpb)] Reviewed International journal

    Masakazu Higuchi, Daisuke Tanaka, Satoshi Horike, Hirotoshi Sakamoto, Kohei Nakamura, Yohei Takashima, Yuh Hijikata, Nobuhiro Yanai, Jungeun Kim, Kenichi Kato, Yoshiki Kubota, Masaki Takata, Susumu Kitagawa

    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   Vol. 131 ( 30 ) page: 10336 - +   2009.8

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    We have synthesized a porous coordination polymer containing a pyridinium cation as an organic linker and have investigated the methanol absorptive ability of the pyridinium cationic surface. The result implies that the pyridinium cationic surface participates in the strong adsorption of methanol.

    DOI: 10.1021/ja900373v

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  111. Charge-Polarized Coordination Space for H-2 Adsorption Reviewed International journal

    Jun-ya Hasegawa, Masakazu Higuchi, Yuh Hijikata, Susumu Kitagawa

    CHEMISTRY OF MATERIALS   Vol. 21 ( 9 ) page: 1829 - 1833   2009.5

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    We investigated the concept "charge-polarized coordination spaces" in porous coordination polymers to increase the adsorption of H-2. Ab initio calculations were performed to investigate the H-2-adsorption capabilities of organic ligands. The adsorption energy of a pyrazine-carboxylate ligand (2.4 kcal/mol), relevant to a coordination polymer with a pillared layer structure, was found to be larger than that obtained by van der Waals interactions alone. An ab initio energy decomposition analysis showed that the stabilization arose mainly from the electronic polarization of H2. We therefore propose a concept of "charge-polarized spaces" to promote polarization. Under the dipolar electric field created by ideal charge-polarized spaces, the adsorption energy markedly increased to 5-8 kcal/cool, which is in the ideal energy range for H-2 adsorption in storage materials. Charge-neutral ligands can also provide electrostatically polarized spaces. Although the binding energy decreases to around 2 kcal/mol, the H-2 polarization effect still increases the adsorption energy. The charge-polarized and electrostatically polarized spaces are therefore an important direction for molecular design of H-2 storage materials.

    DOI: 10.1021/cm802566z

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  112. Solving non-Born-Oppenheimer Schrodinger equation for hydrogen molecular ion and its isotopomers using the free complement method Reviewed International journal

    Yuh Hijikata, Hiroyuki Nakashima, Hiroshi Nakatsuji

    JOURNAL OF CHEMICAL PHYSICS   Vol. 130 ( 2 )   2009.1

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    Authorship:Lead author   Language:English   Publishing type:Research paper (scientific journal)   Publisher:AMER INST PHYSICS  

    The Schrodinger equations for the hydrogen molecular ion (H-2(+)) and its isotopomers (D-2(+), T-2(+), HD+, HT+, and DT+) were solved very accurately using the free iterative complement interaction method, whih is referred to in short as the free complement (FC) method, in the non-Born-Oppenheimer (non-BO) level, i.e., in the nonrelativistic limit. Appropriate complement functions for both electron and nuclei were generated automatically by the FC procedure with the use of the non-BO Hamiltonian, which contains both electron and nuclear operators on an equal footing. Quite accurate results were obtained not only for the ground state but also for the vibronic excited states. For example, we obtained the ground-state energy of H-2(+) as -0.597 139 063 123 405 074 834 134 096 025 974 142 a.u., which is variationally the best in literature. The difference in the nuclear spin states of S-1 (para) and P-3 (ortho) of H-2(+) and some physical expectation values for several of the isotopomers shown above were also examined. The present study is the first application of the FC method to molecular systems with the non-BO Hamiltonian. (C) 2009 American Institute of Physics. [DOI: 10.1063/1.3048986]

    DOI: 10.1063/1.3048986

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  113. Solving the electron and electron-nuclear Schrodinger equations for the excited states of helium atom with the free iterative-complement-interaction method Reviewed International journal

    Hiroyuki Nakashima, Yuh Hijikata, Hiroshi Nakatsuji

    JOURNAL OF CHEMICAL PHYSICS   Vol. 128 ( 15 )   2008.4

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    Language:English   Publishing type:Research paper (scientific journal)   Publisher:AMER INST PHYSICS  

    Very accurate variational calculations with the free iterative-complement- interaction (ICI) method for solving the Schrodinger equation were performed for the 1sNs singlet and triplet excited states of helium atom up to N=24. This is the first extensive applications of the free ICI method to the calculations of excited states to very high levels. We performed the calculations with the fixed-nucleus Hamiltonian and moving-nucleus Hamiltonian. The latter case is the Schrodinger equation for the electron-nuclear Hamiltonian and includes the quantum effect of nuclear motion. This solution corresponds to the nonrelativistic limit and reproduced the experimental values up to five decimal figures. The small differences from the experimental values are not at all the theoretical errors but represent the physical effects that are not included in the present calculations, such as relativistic effect, quantum electrodynamic effect, and even the experimental errors. The present calculations constitute a small step toward the accurately predictive quantum chemistry. (C) 2008 American Institute of Physics.

    DOI: 10.1063/1.2904871

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Books 3

  1. 錯体化学選書10 金属錯体の量子・計算化学 4.4章

    土方優,高柳昌芳,長岡正隆( Role: Joint author)

    三共出版  2014.10  ( ISBN:4782707096

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    Language:Japanese

  2. 錯体化学選書10 金属錯体の量子・計算化学 4.4章

    土方優, 高柳昌芳, 長岡正隆( Role: Joint author)

    三共出版  2014.10  ( ISBN:4782707096

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    Responsible for pages:383-402   Language:Japanese

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  3. セラミック機能化ハンドブック 4.2.3.1 多孔性配位高分子の分離・吸着能

    土方 優,北川 進 ( Role: Sole author)

    エヌ・ティー・エス出版  2011.1  ( ISBN:4860433505

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    Language:Japanese

KAKENHI (Grants-in-Aid for Scientific Research) 7

  1. 実験的推論によらない配位高分子における無限自己集積構造の形成過程の理論的解明

    Grant number:21K18970  2021.7 - 2024.3

    日本学術振興会  科学研究費助成事業 挑戦的研究(萌芽)  挑戦的研究(萌芽)

    土方 優

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    Authorship:Principal investigator  Grant type:Competitive

    Grant amount:\6370000 ( Direct Cost: \4900000 、 Indirect Cost:\1470000 )

    金属と有機配位子から構成される配位高分子の複雑な自己集積過程はいまだ未解明であり、わずかな合成条件の違いによって組み上がる集積構造が異なってしまう。そこで、網羅的探索計算によって、配位高分子の自己集積過程(骨格形成過程)の原子レベルでの理解を目指す。
    本課題の知見から、自己集積という現象に対する一般原理に迫るとともに、多様な機能を有する配位高分子に真の意味での設計性を付与し、機能設計可能な材料群へと昇華させる。
    本研究課題では金属イオンと有機配位子から構成される配位高分子の複雑な自己集積過程を理論的網羅的探索によって解明することを目的とし、本年度は主に以下の二つの系に関する検討を行った。初年度である今年度は計算条件の探索的取り組みが多く、計算コストを下げるため対象とする系を亜鉛イオンなど、閉殻系に絞って取り組んだ。また、計算コストを通常の密度汎関数法よりも計算コストの低い、半経験的方法を用いることで探索のスピードアップを図った。
    1.配位高分子化合物の中で最もよく知られている亜鉛イオン、ジカルボキシレートからなる配位高分子のビルディングユニットに関する自己集積過程に関する検討を行った。本系ではジカルボン酸の脱プロトン化が必要であり、脱プロトン化の際のエネルギー障壁が高く、溶媒分子や亜鉛イオンのカウンターイオンを加えた計算を行ったが、いずれの計算においても脱プロトン化は見られず、計算モデル(最初に入力すべき要素)の更なる検討が必要ということが明らかになってきた。一方で、最初から脱プロトン化したジカルボキシレートを最初から用いた計算では金属イオンに複数のジカルボキシレートが配位した構造を形成したが、形成すべきユニットを系せず、これらについては次年度に計算条件を検討する予定である。
    2.二酸化炭素の選択的吸着などで盛んに研究されている化合物群である亜鉛イオン、ケイ素ユニット、窒素系有機配位子からなる配位高分子の共通要素であるビルディングユニットに関する自己集積過程に関する検討を行った。本系に関して形成すべきユニットが形成され、想像していた集積過程よりも複雑に金属への配位と脱離を繰り返しユニットを形成していることが明らかとなった。
    検討可能な計算条件と計算コストについても把握することができ、本申請で予定していた化合物の一つ(亜鉛イオン、ケイ素ユニット、窒素系有機配位子からなる配位高分子のビルディングユニット)の形成過程を明らかにすることができ、次年度の検討がスムーズに行える準備が整ったため。
    本年度は計算の条件検討の要素が強かったが、おおよその計算コストを見積もることができ、予定していた化合物の一つに関してはその集積過程を明らかにすることができた。この化合物に関しては、このビルディングユニットがさらに集積する過程について取り組む予定である。また、現状集積過程が見出せていないジカルボキシレートの系に関しては、さらに計算条件を検討しながら計算を進める。同時に、同じ構成要素に窒素系配位子を加えた計算を行う。これは二つの類似要素によって異なる骨格が形成される原理に迫るものであり、多孔性配位高分子の自己集積過程に関する重要な情報を得ることが出来る。

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  2. 多孔性配位高分子の細孔次元性に注目した細孔内静電場と分子吸着能の相関解明

    Grant number:19H04570  2019.4 - 2021.3

    日本学術振興会  科学研究費助成事業 新学術領域研究(研究領域提案型)  新学術領域研究(研究領域提案型)

    土方 優

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    Authorship:Principal investigator  Grant type:Competitive

    Grant amount:\4940000 ( Direct Cost: \3800000 、 Indirect Cost:\1140000 )

    本年度の成果はHofmann型の二次元層状の多孔性配位高分子(PCP)の積層数に依存した吸着能の変化に関する以下のものである。本系では実験によって薄膜化することによって吸着能が変化するという報告がなされており、それらの現象の再現から理論計算に取り組んだ。
    (1)バルク状態(無限に二次元骨格が積層した状態)においては、ゲスト分子(実験で報告されているエタノール)がユニットセルあたり一つ吸着することでは骨格がそれほど不安定化しないことが明らかになった。
    (2)しかし、複数のゲスト分子が吸着した状態においては大きな不安定化が起き、ゲスト分子の吸着がエネルギー的に不利であることを明らかにした。
    (3)同様の計算を数層が積層した状態の骨格で行ったところ、層間が大きく拡がりゲスト分子の吸着によって、安定化出来ることを示した。
    また、これらはエタノールに限らずその他のゲスト分子(アセトニトリルなど実験で報告されているもの)でも同様の計算結果となり、一般的に現象と考えることができる。これらの結果は実験結果と整合性の取れるものであり、積層数が減ることで構造が大きく変化できゲスト分子が吸着可能となるという機構を提案した。
    同時に、骨格を形成する配位子についても注目すると、ゲスト分子によって配位結合部分が歪むなど構造に歪みがかかっていることが示唆され、ゲスト分子の吸着には骨格のダイナミクスが重要となることが示唆される結果を得ることができた。(この点については次年度検討を行う)

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  3. Development of Ultimate Functions Based on Helical Polymers with Helicity Memory

    Grant number:18H05209  2018.4 - 2023.3

    Grants-in-Aid for Scientific Research  Grant-in-Aid for Specially Promoted Research

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    Authorship:Coinvestigator(s) 

  4. 記憶力を有するラセン高分子の創成と究極機能の開拓

    2018.4 - 2023.3

    科学研究費補助金 特別推進研究 

    八島 栄次

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  5. Revealing mechanism of propagation of local structural change induced by adsorption

    Grant number:17K14461  2017.4 - 2019.3

    Grants-in-Aid for Scientific Research  Grant-in-Aid for Young Scientists (B)

    Hijikata Yuh

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    Grant amount:\4550000 ( Direct Cost: \3500000 、 Indirect Cost:\1050000 )

    We revealed local structural destabilization of one of metal organic frameworks, which was induced by gas capture. Destabilization of whole of the framework, however, was little. This means adsorption phenomenon in the framework would be realized with low energy barrier. In addition, we revealed that function of selective gas adsorption originate from the presence of fragments in other framework, which can occupy the main interaction site in the framework.

  6. 多孔性配位高分子の細孔壁修飾と細孔壁運動による細孔内静電場への摂動的影響の評価

    Grant number:17H05364  2017.4 - 2019.3

    科学研究費助成事業  新学術領域研究(研究領域提案型)

    土方 優

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    Authorship:Principal investigator 

    Grant amount:\4680000 ( Direct Cost: \3600000 、 Indirect Cost:\1080000 )

    本申請課題は、多孔性配位高分子が形成する細孔空間内の静電場の評価、および細孔壁がもともと有している運動性(細孔壁運動)がもたらす静電場の変化を含めた実効的な静電場を理論計算によって明らかにすることである。初年度に得られた結果から、ウルトラマイクロポアを有する多孔性配位高分子に注力し、その静電場の評価、骨格を構成する金属依存性、および細孔壁運動の静電場への影響を詳しく調べた。特に配位子の非対称運動な運動によって形成される非対称な静電場の形成を確認するため、単位格子より大きな格子モデルを用いてab initio molecular dynamics計算を行い、これまで示唆されていた中性分子の回転振動だけでなく骨格を形成するアニオン分子の回転振動が観測された。この運動によって、ガス分子が拡散する際に細孔壁との反発相互作用が小さくなる細孔内静電場が形成されていることを明らかにした。同時に、細孔内のガス分子が拡散できる空間も形成されていた。つまり、骨格がもともと有している運動よって細孔内静電場が随時変化し、運動と付随した細孔内静電場の変化によってガス分子の拡散が促されていることを明らかにした。またこれらの挙動は骨格を構成する金属種によっても変化の仕方が異なっていた。これは金属配位子間の結合距離が異なり、間接的に細孔壁を構成する配位子の運動性に影響を与えているためと考えられる。この結果は、同形骨格において用いる金属を変えるだけでその吸着挙動を制御できる可能性を示すものである。
    平成30年度が最終年度であるため、記入しない。
    平成30年度が最終年度であるため、記入しない。

  7. 多孔性金属錯体の結晶表面工学による多重機能化

    Grant number:08J07466  2008 - 2010

    日本学術振興会  科学研究費助成事業 特別研究員奨励費  特別研究員奨励費

    土方 優

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    本申請課題では,多孔性配位高分子を従来とは異なるアプローチによって機能化することである.1年目,2年目の成果と知見を踏まえ,基本骨格として柔軟性を有する二次元シート構造の多孔性配位高分子を採用し,界面活性剤を結晶表面に修飾することによって粒径を制御したナノメートルオーダーの粒子に着目した.X線解析を用いて格子定数を決定すると,粒径が小さい場合に結晶格子が大きくひずんでいることが明らかとなった.さらに重水素固体NMRの測定から,細孔壁を形成する有機配位子の運動状態が大きく変化していることも見いだした.今回用いた骨格では粒子を小さくすることで吸着等温線および吸着速度の変化が報告されており,この変化の原因が結晶格子のひずみと細孔壁の運動状態の変化によってもたらされているものと考えられる.つまり,粒径が小さい場合には表面修飾を行うことで,表面のみならず粒子全体に修飾の影響を与えることが可能であるとこを意味しており,従来の多孔性配位高分子のみならず,他の多孔性材料においてもこのような報告はなされておらず,これまでに無い新しい現象であると言える.多孔性配位高分子の一つの特徴として柔軟性が挙げられるが,今回用いた骨格も柔軟性を有しているため,粒系に応じたひずみと運動状態の変化をもたらしたものと考えられ,多孔性配位高分子と表面修飾という手法を用いることで達成できた成果である.今回の結果は,今後のガス分離や物質輸送等の機能発現および機能向上という観点からも,基礎的かつ非常に重要な知見を与えるものである.

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Teaching Experience (On-campus) 4

  1. Lab Course

    2017

  2. 学生実験

    2016

  3. 学生実験

    2015

  4. 学生実験

    2014