Elucidate the pressure effects on molecular properties for theoretical designing of piezo-responsive molecules
| Project/Area Number |
17K05749
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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 |
Physical chemistry
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| Research Institution | Kyoto University |
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Principal Investigator |
Fukuda Ryoichi 京都大学, 実験と理論計算科学のインタープレイによる触媒・電池の元素戦略研究拠点ユニット, 特定准教授 (40397592)
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| Project Period (FY) |
2017-04-01 – 2021-03-31
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| Project Status |
Completed (Fiscal Year 2020)
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| Budget Amount *help |
¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2019: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2018: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
Fiscal Year 2017: ¥2,210,000 (Direct Cost: ¥1,700,000、Indirect Cost: ¥510,000)
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| Keywords | 計算化学 / 高圧化学 / 分子物性 / 量子化学 / 理論計算化学 |
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| Outline of Final Research Achievements |
We studied the origin of piezo-response of molecules and the effect of high pressure for molecular spectroscopies using our original method XP PCM (extreme pressure polarizable continuum model). We elucidate the mechanism of the electric (piezoelectric effects) and photochemical (piezochromic effects) response of molecules for the external pressure. We found that the pressure-effect and piezo-response contain various origins of their mechanism. The representative origins are the reaction volume, strain in the molecular geometry, and the increase of the dielectric constant due to the concentration of environmental molecules.
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| Academic Significance and Societal Importance of the Research Achievements |
圧力というパラメータを加えることで分子システムの設計や測定の自由度が増え、新しい分子科学が展開できる。しかし、超高圧実験には制約が多い。本研究の成果や本研究で培った手法により、実験結果の詳細な解析や理論主導による新しい実験系の提案が可能となった。高圧力分子科学という新たな領域の発展に寄与する成果である。
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Report
(5 results)
Research Products
(21 results)
