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题名: Theoretical study on the excited-state intramolecular proton-transfer reaction of 10-hydroxybenzo[h]quinoline in methanol and cyclohexane
作者: Zhou, Meng1, 4;  Zhao, Jinfeng2, 4;  Cui, Yanling2;  Wang, Qianyu2;  Dai, Yumei3;  Song, Peng2;  Xia, Lixin1
关键词: Excited-state intramolecular proton-transfer ;  Hydrogen bond ;  Electronic spectra ;  Frontier molecular orbitals ;  Potential energy curves
刊名: JOURNAL OF LUMINESCENCE
发表日期: 2015-05-01
DOI: 10.1016/j.jlumin.2014.12.049
卷: 161, 页:1-6
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Optics
研究领域[WOS]: Optics
英文摘要: The dynamics of the excited-state intramolecular proton-transfer (ESIPT) reaction of 10-hydroxybenzo-quinoline (HBQ) in different solvents, have been investigated based on the time-dependent density functional theory (TD-DFT) in detail. Upon excitation, the intramolecular hydrogen bond between the hydroxyl and phenanthrene functionality is significantly strengthened in the S-1 state, which can be used as a reasonable tendency for facilitating the ESIPT process. In addition, the calculated vertical excitation energies in the So state and S-1 state reproduce the experimental UV-vis absorbance and fluorescence emission spectra well. Through calculating the fluorescence spectra of the HBQ chromophore, two outcomes for this chromophore were found in the S-1 state, which demonstrates that the ESIPT process occurs. The potential energy curves have been calculated to account for the mechanism of the proton-transfer process in the excited-state. As a result, the barrierless ESIPT process can occur in the S-1 state with proton transfer from the O atom to the N atom. And maybe the ESIPT process is easier in methanol solvent due to the higher potential energy difference. (C) 2014 Elsevier B.V. All rights reserved.
关键词[WOS]: DENSITY-FUNCTIONAL THEORY ;  RAMAN-SPECTROSCOPY ;  CHARGE-TRANSFER ;  DYNAMICS ;  FLUORESCENCE ;  SOLVENTS ;  SYSTEMS ;  TDDFT
语种: 英语
WOS记录号: WOS:000352663500001
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146167
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.Liaoning Univ, Dept Chem, Shenyang 110036, Peoples R China
2.Liaoning Univ, Dept Phys, Shenyang 110036, Peoples R China
3.Shenyang Univ, Normal Coll, Shenyang 110044, Peoples R China
4.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Zhou, Meng,Zhao, Jinfeng,Cui, Yanling,et al. Theoretical study on the excited-state intramolecular proton-transfer reaction of 10-hydroxybenzo[h]quinoline in methanol and cyclohexane[J]. JOURNAL OF LUMINESCENCE,2015,161:1-6.
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