TDDFT study on the excited-state proton transfer of 8-hydroxyquinoline: Key role of the excited-state hydrogen-bond strengthening

	TDDFT study on the excited-state proton transfer of 8-hydroxyquinoline: Key role of the excited-state hydrogen-bond strengthening
	Lan, Sheng-Cheng 1,2; Liu, Yu-Hui 1
刊名	spectrochimica acta part a-molecular and biomolecular spectroscopy
	2015-03-15
卷号	139 页码:49-53
关键词	Hydrogen bond Time-dependent density functional theory Excited-state intramolecular proton transfer Internal conversion
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.
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000350076700008
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/146031]
专题	大连化学物理研究所_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
推荐引用方式 GB/T 7714	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.