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题名: Excited-State Intramolecular Proton Transfer Reaction of 3-Hydroxyflavone
作者: Jiang, Yanxue1;  Peng, Yajing1, 2, 3
关键词: TD-DFT ;  Infrared spectra ;  Frontier molecular orbitals ;  Excited-state intramolecular proton transfer ;  Potential energy curves
刊名: JOURNAL OF CLUSTER SCIENCE
发表日期: 2015-11-01
DOI: 10.1007/s10876-015-0893-7
卷: 26, 期:6, 页:1983-1992
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Inorganic & Nuclear
研究领域[WOS]: Chemistry
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.
关键词[WOS]: HYDROGEN-BOND ;  CHARGE-TRANSFER ;  TRANSFER KINETICS ;  ALCOHOLIC SOLVENTS ;  RAMAN-SPECTROSCOPY ;  TRANSFER ESIPT ;  DYNAMICS ;  METHANOL ;  FLUORESCENCE ;  DERIVATIVES
语种: 英语
WOS记录号: WOS:000363033000006
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146602
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, 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

Recommended Citation:
Jiang, Yanxue,Peng, Yajing. Excited-State Intramolecular Proton Transfer Reaction of 3-Hydroxyflavone[J]. JOURNAL OF CLUSTER SCIENCE,2015,26(6):1983-1992.
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