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学科主题: 物理化学
题名: Photochemical dynamics simulations for trans-cis photoisomerizations of azobenzene and bridged azobenzene
作者: Gao, Ai-Hua1;  Li, Bin1;  Zhang, Pei-Yu1;  Liu, Jianyong1
通讯作者: 刘建勇
关键词: Azobenzene ;  Bridged azobenzene ;  Surface hopping method ;  Dynamics simulations ;  Zhu-Nakamura theory
刊名: COMPUTATIONAL AND THEORETICAL CHEMISTRY
发表日期: 2014-03-01
DOI: 10.1016/j.comptc.2013.12.029
卷: 1031, 期:1, 页:13-21
收录类别: SCI
合作性质: 
文章类型: Article
部门归属: 11
项目归属: 1101
产权排名: 待补充
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
资助者: 1,1
研究领域[WOS]: Chemistry
英文摘要: Surface 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.
关键词[WOS]: TIME-RESOLVED FLUORESCENCE ;  SURFACE HOPPING METHOD ;  ZHU-NAKAMURA THEORY ;  AB-INITIO DYNAMICS ;  ELECTRONIC-TRANSITIONS ;  MOLECULAR-DYNAMICS ;  EXCITED-STATE ;  SCHIFF-BASE ;  MECHANISM ;  ISOMERIZATION
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000333496700003
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/119773
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
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.
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