2022 Fiscal Year Final Research Report
The role of intermolecular interaction in solvent reorientation dynamics ---A molecular scopic study utilizing time-resolved IR spectroscopy---
Project/Area Number |
19K05368
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Research Category |
Grant-in-Aid for Scientific Research (C)
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Allocation Type | Multi-year Fund |
Section | 一般 |
Review Section |
Basic Section 32010:Fundamental physical chemistry-related
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Research Institution | Ochanomizu University |
Principal Investigator |
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Project Period (FY) |
2019-11-28 – 2023-03-31
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Keywords | 時間分解赤外分光 / 溶媒和クラスター / 溶媒和ダイナミクス / 分子動力学計算 |
Outline of Final Research Achievements |
The aim of this work is to understand the solvation dynamics induced by photoexcitation and chemical reactions based on the motion of individual solvent molecules. Ionization-induced solvent migration reactions were studied from the viewpoint of size dependence and internal energy dependence using gas-phase hydrated clusters. It was found that the interaction between water molecules has a great impact on the solvent dynamics. Energy dependence of the IR spectra showed that the migration proceeds through complicated pathways depending on small changes in the internal energy and the hydrogen bonding structures found on the solvent migration pathways. Furthermore, product distribution that is contrary to the simple thermodynamic intuition was also found.
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Free Research Field |
物理化学
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Academic Significance and Societal Importance of the Research Achievements |
化学反応では、反応物だけでなくそれを取り囲む溶媒分子の運動が反応機構、速度に大きな影響を与える。しかし、溶媒分子は大量に存在するため、一つ一つの溶媒分子の運動に基づいて溶媒運動の役割を研究することはできていない。 本研究では、溶媒分子間の水素結合相互作用が溶媒運動のメカニズムにどのように影響するかの一端が初めて明らかにされた。特に、溶媒分子間の水素結合強度が溶媒運動のエネルギー依存性を大きく左右することが明らかになった。これらの結果は、化学反応機構の分子論的理解の基礎を与えるほか、理論計算のベンチマークとしても重要な意味を持つであろう。
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