Observation of electrostatic potential on the pore surface of porous coordination polymers by an accurate charge density analysis
| Project/Area Number |
16K04866
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Nanostructural chemistry
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| Research Institution | Osaka Prefecture University |
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Principal Investigator |
Kubota Yoshiki 大阪府立大学, 理学(系)研究科(研究院), 教授 (50254371)
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| Research Collaborator |
Matsuda Ryotaro
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| Project Period (FY) |
2016-04-01 – 2019-03-31
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| Project Status |
Completed (Fiscal Year 2018)
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| 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)
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| 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 |
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| 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.
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| 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。
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Report
(4 results)
Research Products
(6 results)
