Nonadiabatic dynamics and photoisomerization of biomimetic photoswitches

Deping Hu,Jing Huang, Yu Xie,Ling Yue,Xuhui Zhuang,Zhenggang Lan

Chemical Physics（2015）

引用 11|浏览8

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摘要

•Photoisomerization of two NAIP-based switches was studied with surface-hopping simulation at the OM2/MRCI level.•The detailed reaction channels were identified and relevant chirality was addressed.•The removal of the methyl group leads to a slower isomerization.

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关键词

NAIP,Nonadiabatic dynamics,Photoswitch,Photoisomerization,Surface hopping,Semi-empirical method

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