期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 144, 期 14, 页码 6321-6325出版社
AMER CHEMICAL SOC
DOI: 10.1021/jacs.1c13336
关键词
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资金
- Japan Society for the Promotion of Science (JSPS) [18H05265, 20H00368, 21H01878]
- Ministry of Education (MEXT), Japan [JPMXP1020200308]
- Asahi Glass Foundation
- Grants-in-Aid for Scientific Research [21H01878] Funding Source: KAKEN
This study reveals that incomplete hydrogen bonding to phenol at the air-water interface affects excited states and reduces the reaction barrier, resulting in a facilitated reaction rate compared to bulk water. The dynamics of reactions at interfaces can be substantially different due to differences in the stabilization energy of electronic states in varied solvation environments.
Photochemical reactions at the air-water interfacecan show remarkably different rates from those in bulk water. Thepresent study elucidates the reaction mechanism of phenolcharacteristic at the air-water interface by the combination ofmolecular dynamics simulation and quantum chemical calculationsof the excited states. We found that incomplete hydrogen bonding to phenol at the air-water interface affects excited states associatedwith the conical intersection and significantly reduces the reactionbarrier, resulting in the distinctively facilitated rate in comparisonwith the bulk phase. The present study indicates that the reaction dynamics can be substantially different at the interfaces in general,reflecting the difference in the stabilization energy of the electronicstates in markedly different solvation at the interface.
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