Excited state intramolecular proton transfer and substituent effect of 10-hydroxybenzo[h]quinoline: A time-dependent density functional theory study
文献类型：期刊论文
| 作者 | Chai, Shuo1,2; Cong, Shu-Lin1 |
| 刊名 | computational and theoretical chemistry
 |
| 出版日期 | 2014-04-15 |
| 卷号 | 1034页码:80-84 |
| 关键词 | Excited state intramolecular proton transfer Hydrogen bond Substituent effect Time-dependent density functional theory |
| 英文摘要 | the excited state intramolecular proton transfer (esipt) and the substituent effect of 10-hydroxybenzo[h]quinoline (hbq) compounds are investigated using the time-dependent density functional theory (tddft) method. with the spectra and potential energy curve calculations we have demonstrated the occurrence of an ultrafast excited state intramolecular proton transfer reaction in hbq compounds. the hbq-a and hbq-b in the enol conformations can convert into the keto tautomers in the excited state s-1. the significant stokes shift of hbq-a is observed, as large as 300 nm, which is much larger than that of hbq-b. the calculated molecular orbital gap between the lowest unoccupied molecular orbital (lumo) and the highest occupied molecular orbital (homo) for hbq-a is 3.33 ev, smaller than the 3.79 ev for hbq-b. the calculations demonstrate that it is much easier to take place the esipt reaction for hbq-a than hbq-b. the reaction mechanism of esipt is analyzed with theoretical potential energy curves and the esipt reaction energy barriers of 3.73 kcal/mol for hbq-a and 17.75 kcal/mol for hbq-b are obtained. these results clearly indicate that the substituent with electron-withdrawing groups in the hydrogen-accepting moiety in hbq-a facilitate the proton transfer in the excited state. (c) 2014 elsevier b.v. all rights reserved. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, physical |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | transfer esipt ; charge-transfer ; fluorescence ; derivatives ; dynamics ; electron ; complexes ; solvents ; analogs ; systems |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000334989600010 |
| 公开日期 | 2016-05-09 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/145716]  |
| 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.Dalian Univ Technol, Sch Phys & Optoelect Technol, Dalian 116024, Peoples R China 2.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 | Chai, Shuo,Cong, Shu-Lin. Excited state intramolecular proton transfer and substituent effect of 10-hydroxybenzo[h]quinoline: A time-dependent density functional theory study[J]. computational and theoretical chemistry,2014,1034:80-84. |
| APA | Chai, Shuo,&Cong, Shu-Lin.(2014).Excited state intramolecular proton transfer and substituent effect of 10-hydroxybenzo[h]quinoline: A time-dependent density functional theory study.computational and theoretical chemistry,1034,80-84. |
| MLA | Chai, Shuo,et al."Excited state intramolecular proton transfer and substituent effect of 10-hydroxybenzo[h]quinoline: A time-dependent density functional theory study".computational and theoretical chemistry 1034(2014):80-84. |
入库方式： OAI收割
来源：大连化学物理研究所
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