Photoinduced coupled twisted intramolecular charge transfer and excited-state proton transfer via intermolecular hydrogen bonding: A DFT/TD-DFT study

	Photoinduced coupled twisted intramolecular charge transfer and excited-state proton transfer via intermolecular hydrogen bonding: A DFT/TD-DFT study
	Wang, Dandan 1; Lu, Rui 2; Yuan, Minghu 1; Chen, Junsheng 1; Feng, Liqiang 1; Fu, Aiping 3; Tian, Fenghui 3; Varandas, Antonio J. C.4,5; Chu, Tianshu 1,3
刊名	chemical physics letters
	2014-08-28
卷号	610 页码:179-185
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.
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000342527500034
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/145416]
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	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
推荐引用方式 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.