Why the Photochemical Reaction of Phenol Becomes Ultrafast at the Air-Water Interface: The Effect of Surface Hydration

被引：24
|
作者：
Ishiyama, Tatsuya [1 ]
Tahara, Tahei [2 ,3 ]
Morita, Akihiro [4 ,5 ]
机构：
[1] Univ Toyama, Grad Sch Sci & Engn, Dept Appl Chem, Toyama 9308555, Japan
[2] RIKEN, Mol Spect Lab, Wako, Saitama 3510198, Japan
[3] RIKEN Ctr Adv Photon Rap, Ultrafast Spect Res Team, Wako, Saitama 3510198, Japan
[4] Tohoku Univ, Grad Sch Sci, Dept Chem, Sendai, Miyagi 9808578, Japan
[5] Kyoto Univ, Elements Strategy Initiat Catalysts & Batteries E, Kyoto 6158520, Japan
来源：
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2022年 / 144卷 / 14期
基金：
日本学术振兴会;
关键词：
PHOTODISSOCIATION DYNAMICS; STATE; IONIZATION; CHEMISTRY; ELECTRON;
D O I：
10.1021/jacs.1c13336
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
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.
引用
收藏
页码：6321 / 6325
页数：5
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