DICP OpenIR
Excited-State Intramolecular Proton Transfer Reaction of 3-Hydroxyflavone
Jiang, Yanxue1; Peng, Yajing1,2,3
KeywordTd-dft Infrared Spectra Frontier Molecular Orbitals Excited-state Intramolecular Proton Transfer Potential Energy Curves
Source PublicationJOURNAL OF CLUSTER SCIENCE
2015-11-01
DOI10.1007/s10876-015-0893-7
Volume26Issue:6Pages:1983-1992
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Inorganic & Nuclear
WOS Research AreaChemistry
WOS KeywordHYDROGEN-BOND ; CHARGE-TRANSFER ; TRANSFER KINETICS ; ALCOHOLIC SOLVENTS ; RAMAN-SPECTROSCOPY ; TRANSFER ESIPT ; DYNAMICS ; METHANOL ; FLUORESCENCE ; DERIVATIVES
AbstractThe 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.
Language英语
WOS IDWOS:000363033000006
Citation statistics
Cited Times:6[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/146602
Collection中国科学院大连化学物理研究所
Affiliation1.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
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.
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