Photoinduced coupled twisted intramolecular charge transfer and excited-state proton transfer via intermolecular hydrogen bonding: A DFT/TD-DFT study
文献类型：期刊论文
| 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
 |
| 出版日期 | 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 |
| 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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