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Nonadiabatic dynamics and photoisomerization of biomimetic photoswitches
Hu, Deping1,2; Huang, Jing1,2; Xie, Yu1; Yue, Ling3,4; Zhuang, Xuhui1,2; Lan, Zhenggang1,2
2015-12-16
Source PublicationCHEMICAL PHYSICS
Volume463Pages:95-105
AbstractN-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.
SubtypeArticle
KeywordNaip Nonadiabatic Dynamics Photoswitch Photoisomerization Surface Hopping Semi-empirical Method
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1016/j.chemphys.2015.10.003
WOS KeywordMOLECULAR ROTARY MOTOR ; SEMIEMPIRICAL METHODS ; OVERCROWDED ALKENES ; RETINAL CHROMOPHORE ; PHOTOCHEMICAL DYNAMICS ; CONICAL INTERSECTIONS ; RHODOPSIN CHROMOPHORE ; ELECTRONIC-STRUCTURE ; PERTURBATION-THEORY ; PROTON-TRANSFER
Indexed BySCI
Language英语
WOS Research AreaChemistry ; Physics
Funding OrganizationCAS 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 SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000365582100014
Citation statistics
Document Type期刊论文
Identifierhttp://ir.qibebt.ac.cn/handle/337004/6804
Collection先进材料理论与模拟团队(过去)
Affiliation1.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
Recommended Citation
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.
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