• Search Research Projects
  • Search Researchers
  • How to Use
  1. Back to previous page

Observation of electrostatic potential on the pore surface of porous coordination polymers by an accurate charge density analysis

Research Project

Project/Area Number 16K04866
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Nanostructural chemistry
Research InstitutionOsaka Prefecture University

Principal Investigator

Kubota Yoshiki  大阪府立大学, 理学(系)研究科(研究院), 教授 (50254371)

Research Collaborator Matsuda Ryotaro  
Project Period (FY) 2016-04-01 – 2019-03-31
Project Status Completed (Fiscal Year 2018)
Budget Amount *help
¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2018: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2017: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
Fiscal Year 2016: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
Keywords結晶構造解析 / 電子密度解析 / 静電ポテンシャル / 放射光回折法 / Metal-Organic Framework / X線回折 / 放射光粉末回折法 / 多孔性配位高分子 / metal-organic framework / Metal Organic Framework / ナノ材料 / X線
Outline of Final Research Achievements

Crystal structure at the atomic and electron density level, and electrostatic potential for the host framework and guest gas molecules of porous coordination polymers were obtained by using high performance synchrotron radiation light source of SPring-8. The electrostatic potential for the molecules on the pore surface was visualized experimentally. Although the understanding the relationship between the results and the gas adsorption behavior is not attained within the research period, the procedure to elucidate the experimental electrostatic potential in these materials were established. In situ measurement system of gas adsorption was also upgraded for the observation of gas adsorption process.

Academic Significance and Societal Importance of the Research Achievements

多孔性配位高分子の構造研究は、その骨格構造の柔軟性のために一般的には困難であり、結晶構造に根ざした物性・機能の研究は少ない。本研究では実験データに基づき、多孔性配位高分子の原子・分子レベルから電子密度レベルの構造情報、静電ポテンシャルまでの情報を得る道筋を作った。この手法を用いることにより実験的手法と計算科学の理論的手法との両側面からこの物質群の研究が可能となり、さらなる新規機能性多孔性配位高分子の設計・合成に貢献するものと期待される。

Report

(4 results)
  • 2018 Annual Research Report   Final Research Report ( PDF )
  • 2017 Research-status Report
  • 2016 Research-status Report
  • Research Products

    (6 results)

All 2018 2017 2016

All Journal Article (1 results) (of which Peer Reviewed: 1 results,  Open Access: 1 results) Presentation (5 results) (of which Int'l Joint Research: 2 results,  Invited: 2 results)

  • [Journal Article] High-throughput powder diffraction measurement system consisting of multiple MYTHEN detectors at beamline BL02B2 of SPring-82017

    • Author(s)
      Shogo Kawaguchi, Michitaka Takemoto, Keiichi Osaka, Eiji Nishibori, Chikako Moriyoshi, Yoshiki Kubota, Yoshihiro Kuroiwa and Kunihisa Sugimoto
    • Journal Title

      Review of Scientific Instruments

      Volume: 88 Issue: 8 Pages: 085111-085111

    • DOI

      10.1063/1.4999454

    • Related Report
      2017 Research-status Report
    • Peer Reviewed / Open Access
  • [Presentation] Crystal structure analysis of Fe-based porous coordination polymer [Fe(5-NO2-ip)(bpy)] having gate-opening-type gas adsorption property2018

    • Author(s)
      Daiki Sasanouchi, Hiroki Ishibaishi, Shogo Kawaguchi, Yoshiki kubota
    • Organizer
      The 12th NanoSquare Workshop in Osaka Prefecture University
    • Related Report
      2018 Annual Research Report
  • [Presentation] Time-resolved Powder Diffraction System with Gas Control at BL02B2/SPring-8.2017

    • Author(s)
      Shogo Kawaguchi, Kunihisa Sugimoto, Michitaka Takemoto, Yoshiki Kubota
    • Organizer
      XXIV Congress of the International Union of Crystallography
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research
  • [Presentation] ガス圧力制御下での時間分解放射光粉末回折システムの開発2017

    • Author(s)
      河口彰吾、杉本邦久、竹本道教、久保田佳基
    • Organizer
      日本結晶学会平成29年度年会
    • Related Report
      2017 Research-status Report
  • [Presentation] 放射光粉末結晶構造解析法を用いた多孔性配位高分子のガス吸着現象の構造科学的解明2016

    • Author(s)
      久保田佳基
    • Organizer
      日本結晶学会平成28年度年会
    • Place of Presentation
      茨城県立県民文化センター
    • Related Report
      2016 Research-status Report
    • Invited
  • [Presentation] In situ powder diffraction measurement of gas adsorption for porous coordination polymers in SPring-82016

    • Author(s)
      Yoshiki Kubota
    • Organizer
      Workshop on Advanced Structural Study
    • Place of Presentation
      University of Tsukuba
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research / Invited

URL: 

Published: 2016-04-21   Modified: 2020-03-30  

Information User Guide FAQ News Terms of Use Attribution of KAKENHI

Powered by NII kakenhi