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Theoretical study on the excited-state intramolecular proton-transfer reaction of 10-hydroxybenzo[h]quinoline in methanol and cyclohexane
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
2015-05-01
DOI10.1016/j.jlumin.2014.12.049
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
关键词[WOS]DENSITY-FUNCTIONAL THEORY ; RAMAN-SPECTROSCOPY ; CHARGE-TRANSFER ; DYNAMICS ; FLUORESCENCE ; SOLVENTS ; SYSTEMS ; TDDFT
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.
语种英语
WOS记录号WOS:000352663500001
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/146167
专题中国科学院大连化学物理研究所
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
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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.
APA Zhou, Meng.,Zhao, Jinfeng.,Cui, Yanling.,Wang, Qianyu.,Dai, Yumei.,...&Xia, Lixin.(2015).Theoretical study on the excited-state intramolecular proton-transfer reaction of 10-hydroxybenzo[h]quinoline in methanol and cyclohexane.JOURNAL OF LUMINESCENCE,161,1-6.
MLA Zhou, Meng,et al."Theoretical study on the excited-state intramolecular proton-transfer reaction of 10-hydroxybenzo[h]quinoline in methanol and cyclohexane".JOURNAL OF LUMINESCENCE 161(2015):1-6.
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