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题名: Excited state intramolecular proton transfer and substituent effect of 10-hydroxybenzo[h]quinoline: A time-dependent density functional theory study
作者: Chai, Shuo1, 2;  Cong, Shu-Lin1
关键词: Excited state intramolecular proton transfer ;  Hydrogen bond ;  Substituent effect ;  Time-dependent density functional theory
刊名: COMPUTATIONAL AND THEORETICAL CHEMISTRY
发表日期: 2014-04-15
DOI: 10.1016/j.comptc.2014.02.019
卷: 1034, 页:80-84
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
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.
关键词[WOS]: TRANSFER ESIPT ;  CHARGE-TRANSFER ;  FLUORESCENCE ;  DERIVATIVES ;  DYNAMICS ;  ELECTRON ;  COMPLEXES ;  SOLVENTS ;  ANALOGS ;  SYSTEMS
语种: 英语
WOS记录号: WOS:000334989600010
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145716
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.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

Recommended Citation:
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.
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