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TDDFT study on the excited-state proton transfer of 8-hydroxyquinoline: Key role of the excited-state hydrogen-bond strengthening
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
2015-03-15
DOI10.1016/j.saa.2014.12.015
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
关键词[WOS]SPECTROSCOPIC PROPERTIES ; ELECTRON-TRANSFER ; MECHANISM ; PEROXYNITRITE ; CONVERSION ; ALCOHOLS ; SOLVENTS
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.
语种英语
WOS记录号WOS:000350076700008
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/146031
专题中国科学院大连化学物理研究所
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
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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.
APA Lan, Sheng-Cheng,&Liu, Yu-Hui.(2015).TDDFT study on the excited-state proton transfer of 8-hydroxyquinoline: Key role of the excited-state hydrogen-bond strengthening.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,139,49-53.
MLA Lan, Sheng-Cheng,et al."TDDFT study on the excited-state proton transfer of 8-hydroxyquinoline: Key role of the excited-state hydrogen-bond strengthening".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 139(2015):49-53.
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