DICP OpenIR
Subject Area物理化学
Photochemical dynamics simulations for trans-cis photoisomerizations of azobenzene and bridged azobenzene
Gao, Ai-Hua; Li, Bin; Zhang, Pei-Yu; Liu, Jianyong; Liu JY(刘建勇)
KeywordAzobenzene Bridged Azobenzene Surface Hopping Method Dynamics Simulations Zhu-nakamura Theory
Source PublicationCOMPUTATIONAL AND THEORETICAL CHEMISTRY
2014-03-01
ISSN2210-271X
DOI10.1016/j.comptc.2013.12.029
Volume1031Issue:1Pages:13-21
Indexed BySCI
Cooperation Status
SubtypeArticle
Department11
Funding Project1101
Contribution Rank待补充
WOS HeadingsScience & Technology ; Physical Sciences
Funding Organization1,1 ; 1,1 ; 1,1 ; 1,1
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS KeywordTIME-RESOLVED FLUORESCENCE ; SURFACE HOPPING METHOD ; ZHU-NAKAMURA THEORY ; AB-INITIO DYNAMICS ; ELECTRONIC-TRANSITIONS ; MOLECULAR-DYNAMICS ; EXCITED-STATE ; SCHIFF-BASE ; MECHANISM ; ISOMERIZATION
AbstractSurface hopping dynamics simulations based on the Zhu-Nakamura theory were performed to investigate the trans-cis photoisomerization mechanisms of azobenzene and bridged azobenzene excited to S-1 state. In geometry optimization, both for the two compounds, two minimum-energy conical intersections between the ground state and the lowest excited state are located. Two conical intersections are confirmed to be decay funnels in the trans-cis photoisomerization processes in azobenzene but only one plays important parts in the photoisomerization of bridged azobenzene. Due to the smaller slope of potential energy surface in the S-1 state, the lifetime of the S-1 state of azobenzene in our work is much longer than that of bridged azobenzene. We show that the torsion around the central N=N bond is the preferred reaction mechanism in the isomerization of two molecules. Rotation around the central N=N bond and twisting of phenyl rings around their N-C bonds allows the molecule to move to a minimum-energy conical intersection, after which surface hopping from S-1 to So occurs. In the ground state, further rotation occurs around the N=N bond and two N-C bonds until the azo moiety and phenyl rings complete their isomerization. The additional -CH2-CH2- bridge in bridged azobenzene starts to rotate toward the cis form after the azo moiety and two phenyl rings complete their reorientation. The bridge structure in bridged azobenzene makes the rotation of the azo moiety faster and the torsion of two phenyl rings slower. (C) 2014 Elsevier B.V. All rights reserved.
Language英语
Funding Organization1,1 ; 1,1 ; 1,1 ; 1,1
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WOS IDWOS:000333496700003
Citation statistics
Cited Times:14[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/119773
Collection中国科学院大连化学物理研究所
Corresponding AuthorLiu JY(刘建勇)
AffiliationChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Gao, Ai-Hua,Li, Bin,Zhang, Pei-Yu,et al. Photochemical dynamics simulations for trans-cis photoisomerizations of azobenzene and bridged azobenzene[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2014,1031(1):13-21.
APA Gao, Ai-Hua,Li, Bin,Zhang, Pei-Yu,Liu, Jianyong,&刘建勇.(2014).Photochemical dynamics simulations for trans-cis photoisomerizations of azobenzene and bridged azobenzene.COMPUTATIONAL AND THEORETICAL CHEMISTRY,1031(1),13-21.
MLA Gao, Ai-Hua,et al."Photochemical dynamics simulations for trans-cis photoisomerizations of azobenzene and bridged azobenzene".COMPUTATIONAL AND THEORETICAL CHEMISTRY 1031.1(2014):13-21.
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