Nonadiabatic dynamics and photoisomerization of biomimetic photoswitches

CORC > 青岛生物能源与过程研究所 > 中国科学院青岛生物能源与过程研究所 > 先进材料理论与模拟团队

	Nonadiabatic dynamics and photoisomerization of biomimetic photoswitches
	Hu, Deping 1,2; Huang, Jing 1,2; Xie, Yu 1; Yue, Ling 3,4; Zhuang, Xuhui 1,2; Lan, Zhenggang 1,2
刊名	CHEMICAL PHYSICS
	2015-12-16
卷号	463 页码:95-105
关键词	NAIP Nonadiabatic dynamics Photoswitch Photoisomerization Surface hopping Semi-empirical method
英文摘要	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.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]	Chemistry ; Physics
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记录号	WOS:000365582100014
公开日期	2016-02-26
内容类型	期刊论文
源URL	[http://ir.qibebt.ac.cn/handle/337004/6804]
专题	青岛生物能源与过程研究所_先进材料理论与模拟团队
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.