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2007 Fiscal Year Final Research Report Summary

Charge Density Level Structure of Molecular Doped Functional Nano Coordination Space

Research Project

Project/Area Number 16074220
Research Category

Grant-in-Aid for Scientific Research on Priority Areas

Allocation TypeSingle-year Grants
Review Section Science and Engineering
Research InstitutionThe Institute of Physical and Chemical Research (2006-2007)
Japan Synchrotron Radiation Research Institute (2004-2005)

Principal Investigator

TAKATA Masaki  The Institute of Physical and Chemical Research, Structural Materials Science Laboratory, Chief Scientist (60197100)

Co-Investigator(Kenkyū-buntansha) KUBOTA Yoshiki  Osaka Prefeture University, School of Science, Associate Professor (50254371)
KATO Kenichi  RIKEN SPring-8 Center, Scientist (90344390)
OISHI Yasuo  Japan Synchrotron Radiation Institute, Research & Utilization Division, Scientist (20344400)
TANAKA Hiroshi  Shimane University, Interdisciplinary Faculty of Science and Engineering, Associate Professor (10284019)
Project Period (FY) 2004 – 2007
KeywordsMicroporous Coordination Polymer / Gas Adsorption / Snchrotron Powder Diffraction / Accurate Structure Analysis / Maximum Entropy Method
Research Abstract

The aim of our research is to determine the precise crystal structure, including the electron densities, of nano-coordination space and adsorbed molecules by an in situ powder diffraction experiment of gas adsorption using high brilliance synchrotron light source at SPring-8 and the MEM(maximum entropy method)/Rietveld charge density analysis. Precise structural information will allow us to understand the interaction mechanism between the host framework and guest molecules in the nano-coordination space. We have revealed various crystal structures of porous coordination polymers with the adsorption of gas molecules.
In hydrogen adsorption on CPL-1, the electron densities of adsorbed hydrogen molecules were clearly observed in the nanochannels. It was suggested from the result that the metal-oxygen unit is associated with an attractive interaction site for hydrogen molecules and the cavity on the pore wall well-suited to the size of hydrogen molecule is important for the effective hydrog … More en accommodation.
CPL-1 was found to store acetylene with extremely high density beyond the safety compression limit at room temperature. From the MEM charge density, acetylene molecule was found to be trapped by double hydrogen bonds with the oxygen atoms on the pore wall. Furthermore, an intermediate adsorption state was also revealed for acetylene adsorption for the first time. The information on structural changes throughout the adsorption phenomena is very important and required for a feasible design of a porous framework.
Recently, the electrostatic potential based on the MEM charge density was developed and was found to be useful for understanding intermolecular interaction between guest and host framework.
The precise structural information obtained in this project is important for the understanding of gas adsorption phenomena in the nano-coordination space. It will also contribute to the design and the rational synthetic strategy of novel porous coordination Polymers as functional materials. Less

  • Research Products

    (10 results)

All 2007 2006 2005

All Journal Article (8 results) (of which Peer Reviewed: 4 results) Presentation (2 results)

  • [Journal Article] Observation of gas molecules adsorbed in the nanochannels of porous coordination polymers by the in situ synchrotron powder diffraction experiment and the MEM/Rietveld charge density analysis2007

    • Author(s)
      Yoshiki Kubota
    • Journal Title

      Coord. Chem. Rev. 251

      Pages: 2510-2521

    • Description
      「研究成果報告書概要(和文)」より
    • Peer Reviewed
  • [Journal Article] Observation of gas Molecules adsorbed in the nanochannels of porous coordination polymers by the in situ synchrotron powder diffraction experiment and the MEM/Rietveld charge density analysis2007

    • Author(s)
      Yoshiki Kubota, Masaki Takata, Tatsuo C. Kobayashi, S. Kitagawa
    • Journal Title

      Coord. Chem. Rev. 251

      Pages: 2510-2521

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] Metastable Sorption State of a Metal-Organic Porous Material Determined by In Situ Synchrotron Powder Diffraction2006

    • Author(s)
      Yoshiki Kubota
    • Journal Title

      Angew. Chem. Int. Ed. 45

      Pages: 4932-4936

    • Description
      「研究成果報告書概要(和文)」より
    • Peer Reviewed
  • [Journal Article] Metastable Sorption State of a Metal-Organic Porous Material Determined by In Situ Synchrotron Powder Diffraction2006

    • Author(s)
      Yoshiki Kubota, Masaki Takata, Ryotaro Matsuda, Ryo Kitaura. Susumu Kitagawa, Tatsuo C. Kobayashi
    • Journal Title

      Angew. Chem. Int. Ed. 45

      Pages: 4932-4936

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] Direct Observation of Hydrogen Molecules Adsorbed onto a Microporous Coordination Polymer2005

    • Author(s)
      Yoshiki Kubota
    • Journal Title

      Angew. Chem. Int. Ed. 44

      Pages: 920-923

    • Description
      「研究成果報告書概要(和文)」より
    • Peer Reviewed
  • [Journal Article] Highly controlled acetylene accommodation in a metal-organic microporous material2005

    • Author(s)
      2) Rotaro Matsuda
    • Journal Title

      Nature 436

      Pages: 238-241

    • Description
      「研究成果報告書概要(和文)」より
    • Peer Reviewed
  • [Journal Article] Direct Observation of Hydrogen Molecules Adsorbed onto a Microporous Coordination Polymer2005

    • Author(s)
      Yoshiki Kubota, Masaki Takata, Ryotaro Matsuda, Ryo Kitaura, Susumu Kitagawa, Kenichi Kato, Makoto Sakata, Tatsuo C. Kobayashi
    • Journal Title

      Angew. Chem. Int. Ed. 44

      Pages: 920-923

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] Highly controlled acetylene accommodation in a metal-organic microporous material2005

    • Author(s)
      Rotaro Matstuda, Ryo Kitaura, Susumu Kitagawa, Yoshiki Kubota, Rodeion V. Belosludov, Tatsuo C. Kobayashi, Hirotoshi Sakamoto, Takashi Chiba, Masaki Takata, Yoshiyuki Kawazoe, Yoshimi Mita
    • Journal Title

      Nature 436

      Pages: 238-241

    • Description
      「研究成果報告書概要(欧文)」より
  • [Presentation] Bonding nature of molecules in nanospace - X-ray charge density study by SR powder diffraction2006

    • Author(s)
      Masaki Takata
    • Organizer
      Japan-UK Joint Symposium on Chemistry of Coordination Space, Chemistry Lecture Theatre.
    • Place of Presentation
      University College London, UK
    • Year and Date
      20060700
    • Description
      「研究成果報告書概要(欧文)」より
  • [Presentation] Bonding nature of molecules in nanospace -X-ray charge density study by SR powder diffraction2006

    • Author(s)
      Masaki Takata
    • Organizer
      Japan-UK Joint Symposium on Chemistry of Coordination Space
    • Place of Presentation
      Chemistry Lecture Theater, University College London, UK
    • Year and Date
      2006-07-12
    • Description
      「研究成果報告書概要(和文)」より

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Published: 2010-06-09  

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