发布时间：

2025-04-30

论文名称：

Nonadiabatic dynamics and photoisomerization of biomimetic photoswitches

发表刊物：

Chemical Physics

摘要：

N-alkylated indanylidene pyrroline Schiff bases (NAIPs) are of great interest because their photoisomerization mimics the primary photoreactions of the retinal chromophore in rhodopsin. The nonadiabatic dynamics of two NAIP models (OMe-NAIP and dMe-OMe-NAIP) are investigated by trajectory surfacehopping method at the semi-empirical OM2/MRCI level. Both molecules show ultrafast isomerization governed by nonadiabatic dynamics via the S0/S1 conical intersections (CIs). Two CIs, CIa and CIb, play important roles in the E→Z and Z→E isomerization dynamics, respectively, and are mainly distinguished by different twisting statuses of the central C10–C4 double bond. Although both compounds show ultrafast nonadiabatic dynamics, the S1 lifetime of dMe-OMe-NAIP is much longer than that of OMe-NAIP. By removing the methyl group, dMe-OMe-NAIP allows less twist at the C10–C4 double bond than OMe-NAIP. This result in the slower excited-state decay of dMe-OMe-NAIP, providing solid evidence to support a similar hypothesis proposed in a previous study.

合写作者：

Deping Hu, Jing Huang, Yu Xie, Ling Yue, Xuhui Zhuang, Zhenggan

卷号：

463(2015)

页面范围：

95-105

是否译文：

否

发表时间：

2015-10-23