Combined QM (MS-CASPT2)/MM studies on photocyclization and photoisomerization of a fulgide derivative in toluene solution

光异构化 圆锥交点 异构化 激发态 化学 溶剂化 光化学 表面跳跃 基态 内部转换 甲苯 天青 光致变色 势能 戒指(化学) QM/毫米 二芳基乙烯 计算化学 分子动力学 溶剂 原子物理学 物理 有机化学 量子力学 催化作用 生物化学 谱线
作者
Ling‐Ya Peng,Zi-Wen Li,Fang Qiu,Binbin Xie,Shuhua Xia,Ganglong Cui
出处
期刊:Physical Chemistry Chemical Physics [The Royal Society of Chemistry]
卷期号:24 (48): 29918-29926 被引量:3
标识
DOI:10.1039/d2cp03807b
摘要

Photocyclization and photoisomerization of fulgides have been extensively studied experimentally and computationally due to their significant potential applications for example as photoswitches in memory devices. However, the reported excited-state decay mechanisms of fulgides do not include the effects of solvation explicitly to date. Herein, calculations using the high-level MS-CASPT2//CASSCF method were conducted to explore the photoinduced excited-state decay processes of the Eα conformer of a fulgide derivative in toluene with solvent effects treated by implicit PCM and explicit QM/MM models, respectively. Several minima and conical intersections were optimized successfully in and between the S0 and S1 states; then, two nonadiabatic excited-state decay channels that could efficiently drive the system to the ground state were proposed based on the excited-state ring-closure and isomerization paths. In addition, we also found that in the ring-closure path, the potential energy surface is essentially barrierless before approaching the conical intersection, while it needs to overcome a small energy barrier along the E → Z photoisomerization path for the nonadiabatic S1 → S0 internal conversion process. The present computational results could provide useful mechanistic insights into the photoinduced cyclization and isomerization reactions of fulgide and its derivatives.
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