KMS Qingdao Institute of Biomass Energy and Bioprocess Technology ,CAS
| Nonadiabatic dynamics and photoisomerization of biomimetic photoswitches | |
Hu, Deping1,2; Huang, Jing1,2; Xie, Yu1 ; Yue, Ling3,4; Zhuang, Xuhui1,2; Lan, Zhenggang1,2
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| 2015-12-16 | |
| Source Publication | CHEMICAL PHYSICS
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| Volume | 463Pages:95-105 |
| Abstract | 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. |
| Subtype | Article |
| Keyword | Naip Nonadiabatic Dynamics Photoswitch Photoisomerization Surface Hopping Semi-empirical Method |
| WOS Headings | Science & Technology ; Physical Sciences |
| DOI | 10.1016/j.chemphys.2015.10.003 |
| WOS Keyword | MOLECULAR ROTARY MOTOR ; SEMIEMPIRICAL METHODS ; OVERCROWDED ALKENES ; RETINAL CHROMOPHORE ; PHOTOCHEMICAL DYNAMICS ; CONICAL INTERSECTIONS ; RHODOPSIN CHROMOPHORE ; ELECTRONIC-STRUCTURE ; PERTURBATION-THEORY ; PROTON-TRANSFER |
| Indexed By | SCI |
| Language | 英语 |
| WOS Research Area | Chemistry ; Physics |
| Funding Organization | 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 Subject | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| WOS ID | WOS:000365582100014 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.qibebt.ac.cn/handle/337004/6804 |
| Collection | 先进材料理论与模拟团队（过去） |
| Affiliation | 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 |
| 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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