DICP OpenIR
学科主题物理化学
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)
关键词Azobenzene Bridged Azobenzene Surface Hopping Method Dynamics Simulations Zhu-nakamura Theory
刊名COMPUTATIONAL AND THEORETICAL CHEMISTRY
2014-03-01
ISSN2210-271X
DOI10.1016/j.comptc.2013.12.029
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
资助者1,1 ; 1,1 ; 1,1 ; 1,1
类目[WOS]Chemistry, Physical
研究领域[WOS]Chemistry
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
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.
语种英语
资助者1,1 ; 1,1 ; 1,1 ; 1,1
原文出处查看原文
WOS记录号WOS:000333496700003
引用统计
被引频次:13[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/119773
专题中国科学院大连化学物理研究所
通讯作者Liu JY(刘建勇)
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
推荐引用方式
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.
条目包含的文件
文件名称/大小 文献类型 版本类型 开放类型 使用许可
2014pQtG3RXLbH.PDF(2502KB) 开放获取CC BY-NC-SA请求全文
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Gao, Ai-Hua]的文章
[Li, Bin]的文章
[Zhang, Pei-Yu]的文章
百度学术
百度学术中相似的文章
[Gao, Ai-Hua]的文章
[Li, Bin]的文章
[Zhang, Pei-Yu]的文章
必应学术
必应学术中相似的文章
[Gao, Ai-Hua]的文章
[Li, Bin]的文章
[Zhang, Pei-Yu]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。