Photochemical dynamics simulations for trans-cis photoisomerizations of azobenzene and bridged azobenzene
文献类型：期刊论文
| 作者 | Gao, Ai-Hua; Li, Bin; Zhang, Pei-Yu; Liu, Jianyong |
| 刊名 | computational and theoretical chemistry
 |
| 出版日期 | 2014-03-01 |
| 卷号 | 1031期号:1页码:13-21 |
| 关键词 | Azobenzene Bridged azobenzene Surface hopping method Dynamics simulations Zhu-Nakamura theory |
| ISSN号 | 2210-271x |
| 产权排序 | 待补充 |
| 通讯作者 | 刘建勇 |
| 合作状况 | 英 |
| 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. |
| WOS标题词 | science & technology ; physical sciences |
| 学科主题 | 物理化学 |
| 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 |
| 收录类别 | SCI |
| 资助信息 | 1，1 |
| 原文出处 | 21 |
| 语种 | 英语 |
| WOS记录号 | WOS:000333496700003 |
| 公开日期 | 2014-09-11 |
| 源URL | [http://159.226.238.44/handle/321008/119773]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 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.(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. |
入库方式： OAI收割
来源：大连化学物理研究所
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