期刊
CHEMICAL PHYSICS
卷 463, 期 -, 页码 95-105出版社
ELSEVIER
DOI: 10.1016/j.chemphys.2015.10.003
关键词
NAIP; Nonadiabatic dynamics; Photoswitch; Photoisomerization; Surface hopping; Semi-empirical method
资金
- CAS 100 Talents Project
- National Natural Science Foundation of China (NSFC) project [21543008, 21503248, 21503156, 91233106]
- Key Lab of Nanodevices and Nanoapplications, CAS [14HZ03]
- Natural Science Foundation of Shandong Province for Distinguished Young Scholars [JQ201103]
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 S-0/S-1 conical intersections (CIs). Two CIs, CI alpha and CI beta, play important roles in the E -> Z and Z -> E isomerization dynamics, respectively, and are mainly distinguished by different twisting statuses of the central C1'-C4 double bond. Although both compounds show ultrafast nonadiabatic dynamics, the S-1 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 C1'-C4 double bond than OMeNAIP. 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. (C) 2015 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据