Nonadiabatic dynamics and photoisomerization of biomimetic photoswitches

doi:10.1016/j.chemphys.2015.10.003

	Nonadiabatic dynamics and photoisomerization of biomimetic photoswitches
	Hu, Deping 1,2; Huang, Jing 1,2; Xie, Yu1 ; Yue, Ling 3,4; Zhuang, Xuhui 1,2; Lan, Zhenggang 1,2
	2015-12-16
发表期刊	CHEMICAL PHYSICS
卷号	463 页码:95-105
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 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.
文章类型	Article
关键词	Naip Nonadiabatic Dynamics Photoswitch Photoisomerization Surface Hopping Semi-empirical Method
WOS标题词	Science & Technology ; Physical Sciences
DOI	10.1016/j.chemphys.2015.10.003
关键词[WOS]	MOLECULAR ROTARY MOTOR ; SEMIEMPIRICAL METHODS ; OVERCROWDED ALKENES ; RETINAL CHROMOPHORE ; PHOTOCHEMICAL DYNAMICS ; CONICAL INTERSECTIONS ; RHODOPSIN CHROMOPHORE ; ELECTRONIC-STRUCTURE ; PERTURBATION-THEORY ; PROTON-TRANSFER
收录类别	SCI
语种	英语
WOS研究方向	Chemistry ; Physics
项目资助者	CAS 100 Talents Project ; National Natural Science Foundation of China (NSFC) project(21543008 ; Key Lab of Nanodevices and Nanoapplications, CAS(14HZ03) ; Natural Science Foundation of Shandong Province for Distinguished Young Scholars(JQ201103) ; 21503248 ; 21503156 ; 91233106)
WOS类目	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:000365582100014
引用统计
文献类型	期刊论文
条目标识符	http://ir.qibebt.ac.cn/handle/337004/6804
专题	先进材料理论与模拟团队（过去）
作者单位	1.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Key Lab Biobased Mat, Qingdao 266101, Shandong, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Xi An Jiao Tong Univ, Dept Chem, Sch Sci, Xian 710049, Peoples R China 4.Beijing Normal Univ, Coll Chem, Minist Educ, Key Lab Theoret & Computat Photochem, Beijing 100875, Peoples R China
推荐引用方式 GB/T 7714	Hu, Deping,Huang, Jing,Xie, Yu,et al. Nonadiabatic dynamics and photoisomerization of biomimetic photoswitches[J]. CHEMICAL PHYSICS,2015,463:95-105.
APA	Hu, Deping,Huang, Jing,Xie, Yu,Yue, Ling,Zhuang, Xuhui,&Lan, Zhenggang.(2015).Nonadiabatic dynamics and photoisomerization of biomimetic photoswitches.CHEMICAL PHYSICS,463,95-105.
MLA	Hu, Deping,et al."Nonadiabatic dynamics and photoisomerization of biomimetic photoswitches".CHEMICAL PHYSICS 463(2015):95-105.