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题名: TDDFT study on the excited-state proton transfer of 8-hydroxyquinoline: Key role of the excited-state hydrogen-bond strengthening
作者: Lan, Sheng-Cheng1, 2;  Liu, Yu-Hui1
关键词: Hydrogen bond ;  Time-dependent density functional theory ;  Excited-state intramolecular proton transfer ;  Internal conversion
刊名: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
发表日期: 2015-03-15
DOI: 10.1016/j.saa.2014.12.015
卷: 139, 页:49-53
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Technology
类目[WOS]: Spectroscopy
研究领域[WOS]: Spectroscopy
英文摘要: Density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations have been employed to study the excited-state intramolecular proton transfer (ESIPT) reaction of 8-hydroxyquinoline (8HQ). Infrared spectra of 8HQ in both the ground and the lowest singlet excited states have been calculated, revealing a red-shift of the hydroxyl group (-OH) stretching band in the excited state. Hence, the intramolecular hydrogen bond (O-H center dot center dot center dot N) in 8HQ would be significantly strengthened upon photo-excitation to the S-1 state. As the intramolecular proton-transfer reaction occurs through hydrogen bonding, the ESIPT reaction of 8HQ is effectively facilitated by strengthening of the electronic excited-state hydrogen bond (O-H center dot center dot center dot N). As a result, the intramolecular proton-transfer reaction would occur on an ultrafast timescale with a negligible barrier in the calculated potential energy curve for the ESIPT reaction. Therefore, although the intramolecular proton-transfer reaction is not favorable in the ground state, the ESIPT process is feasible in the excited state. Finally, we have identified that radiationless deactivation via internal conversion (IC) becomes the main dissipative channel for 8HQ by analyzing the energy gaps between the S-1 and S-0 states for the enol and keto forms. (C) 2014 Elsevier B.V. All rights reserved.
关键词[WOS]: SPECTROSCOPIC PROPERTIES ;  ELECTRON-TRANSFER ;  MECHANISM ;  PEROXYNITRITE ;  CONVERSION ;  ALCOHOLS ;  SOLVENTS
语种: 英语
WOS记录号: WOS:000350076700008
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146031
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.Bohai Univ, Coll Math & Phys, Dept Phys, Jinzhou 121013, Peoples R China
2.Dalian Inst Chem Phys, Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China

Recommended Citation:
Lan, Sheng-Cheng,Liu, Yu-Hui. TDDFT study on the excited-state proton transfer of 8-hydroxyquinoline: Key role of the excited-state hydrogen-bond strengthening[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2015,139:49-53.
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