Excited-State Intramolecular Proton Transfer Reaction of 3-Hydroxyflavone

	Excited-State Intramolecular Proton Transfer Reaction of 3-Hydroxyflavone
	Jiang, Yanxue 1; Peng, Yajing 1,2,3
刊名	journal of cluster science
	2015-11-01
卷号	26 期号:6 页码:1983-1992
关键词	TD-DFT Infrared spectra Frontier molecular orbitals Excited-state intramolecular proton transfer Potential energy curves
英文摘要	the excited-state intramolecular proton transfer (esipt) reaction of 3-hydroxyflavone (3-hf) in methylcyclohexane solvent has been investigated by using the dft and td-dft methods. the geometric structure, ir vibrational spectra, frontier molecular orbitals, natural bond orbital, and potential energy curves in the ground state (s-0) and first excited state (s-1) are analyzed to reveal the mechanism of proton transfer. the results demonstrate that there are enol- and keto- two isomers for 3-hf in the s-1, which is accorded with the experimental double fluorescence bands. the 3-hf-enol can be isomerized into 3-hf-keto via esipt. the mechanism of proton transfer is attributed to the strengthening of hydrogen bond originated from intramolecular charge transfer. the potential energy curves in the s-0 and s-1 states also illuminate the tautomerism mechanism between 3-hf-enol and 3-hf-keto, and the ground-state 3-hf-keto might not exist long and is isomerized mostly into the 3-hf-enol due to its high energy or instability. this is the reason that only one absorption peak is observed for 3-hf in experiment.
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, inorganic & nuclear
研究领域[WOS]	chemistry
关键词[WOS]	hydrogen-bond ; charge-transfer ; transfer kinetics ; alcoholic solvents ; raman-spectroscopy ; transfer esipt ; dynamics ; methanol ; fluorescence ; derivatives
收录类别	SCI
语种	英语
WOS记录号	WOS:000363033000006
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/146602]
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, Dept Phys, Acad Math & Phys, Jinzhou 121013, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 3.Beijing Inst Technol, State Key Lab Explos Sci & Technol, Beijing 100081, Peoples R China
推荐引用方式 GB/T 7714	Jiang, Yanxue,Peng, Yajing. Excited-State Intramolecular Proton Transfer Reaction of 3-Hydroxyflavone[J]. journal of cluster science,2015,26(6):1983-1992.
APA	Jiang, Yanxue,&Peng, Yajing.(2015).Excited-State Intramolecular Proton Transfer Reaction of 3-Hydroxyflavone.journal of cluster science,26(6),1983-1992.
MLA	Jiang, Yanxue,et al."Excited-State Intramolecular Proton Transfer Reaction of 3-Hydroxyflavone".journal of cluster science 26.6(2015):1983-1992.