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题名: Photoinduced coupled twisted intramolecular charge transfer and excited-state proton transfer via intermolecular hydrogen bonding: A DFT/TD-DFT study
作者: Wang, Dandan1;  Lu, Rui2;  Yuan, Minghu1;  Chen, Junsheng1;  Feng, Liqiang1;  Fu, Aiping3;  Tian, Fenghui3;  Varandas, Antonio J. C.4, 5;  Chu, Tianshu1, 3
刊名: CHEMICAL PHYSICS LETTERS
发表日期: 2014-08-28
DOI: 10.1016/j.cplett.2014.07.012
卷: 610, 页:179-185
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: We discuss theoretically the geometric and electronic structure properties of the thiazolidinedione derivative A and its hydrogen-bonded complex in dimethylformamide (DMF) solution in the S-0 and S-1 states. To gain insight into the photoinduced coupled excited-state proton transfer (ESPT) and twisted intramolecular charge transfer (TICT) associated with intermolecular hydrogen bonding, the potential energy profiles are provided along the O-H bond and the twisted angle. It is predicted that TICT in S-1 can facilitate ESPT initiated by intermolecular hydrogen-bond strengthening in the S-1 state. The coupling of ESPT and TICT is energetically preferable. (C) 2014 Elsevier B.V. All rights reserved.
关键词[WOS]: THE-IDENTITY APPROXIMATION ;  DENSITY-FUNCTIONAL THEORY ;  ELECTRON-TRANSFER ;  AB-INITIO ;  DYNAMICS ;  SOLVATION ;  MECHANISM ;  SYSTEMS ;  WATER ;  PHOTOCHEMISTRY
语种: 英语
WOS记录号: WOS:000342527500034
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145416
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
2.Qingdao Univ, Coll Med, Lab Pathogen Biol, Qingdao 266071, Peoples R China
3.Qingdao Univ, Inst Computat Sci & Engn, Growing Base State Key Lab, Lab New Fiber Mat & Modern Text, Qingdao 266071, Peoples R China
4.Univ Coimbra, Dept Quim, P-3004535 Coimbra, Portugal
5.Univ Coimbra, Ctr Quim, P-3004535 Coimbra, Portugal

Recommended Citation:
Wang, Dandan,Lu, Rui,Yuan, Minghu,et al. Photoinduced coupled twisted intramolecular charge transfer and excited-state proton transfer via intermolecular hydrogen bonding: A DFT/TD-DFT study[J]. CHEMICAL PHYSICS LETTERS,2014,610:179-185.
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