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Photoinduced coupled twisted intramolecular charge transfer and excited-state proton transfer via intermolecular hydrogen bonding: A DFT/TD-DFT study
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
2014-08-28
DOI10.1016/j.cplett.2014.07.012
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
关键词[WOS]THE-IDENTITY APPROXIMATION ; DENSITY-FUNCTIONAL THEORY ; ELECTRON-TRANSFER ; AB-INITIO ; DYNAMICS ; SOLVATION ; MECHANISM ; SYSTEMS ; WATER ; PHOTOCHEMISTRY
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.
语种英语
WOS记录号WOS:000342527500034
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/145416
专题中国科学院大连化学物理研究所
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
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GB/T 7714
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.
APA Wang, Dandan.,Lu, Rui.,Yuan, Minghu.,Chen, Junsheng.,Feng, Liqiang.,...&Chu, Tianshu.(2014).Photoinduced coupled twisted intramolecular charge transfer and excited-state proton transfer via intermolecular hydrogen bonding: A DFT/TD-DFT study.CHEMICAL PHYSICS LETTERS,610,179-185.
MLA Wang, Dandan,et al."Photoinduced coupled twisted intramolecular charge transfer and excited-state proton transfer via intermolecular hydrogen bonding: A DFT/TD-DFT study".CHEMICAL PHYSICS LETTERS 610(2014):179-185.
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