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A DFT/TDDFT investigation of the excited state proton transfer reaction of fisetin chromophore
Yang, Dapeng1,2; Zhao, Jinfeng2; Zheng, Rui1; Wang, Yusheng1; Lv, Jian1
KeywordHydrogen Bonding Esipt Frontier Molecular Orbitals Electronic Spectra Potential Energy Curves
Source PublicationSPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
2015-12-05
DOI10.1016/j.saa.2015.06.098
Volume151Pages:368-374
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Technology
WOS SubjectSpectroscopy
WOS Research AreaSpectroscopy
WOS KeywordINTRAMOLECULAR CHARGE-TRANSFER ; PHOTOINDUCED ELECTRON-TRANSFER ; DENSITY-FUNCTIONAL THEORY ; PLANT FLAVONOID FISETIN ; TRANSFER MECHANISMS ; SPECTRAL PROPERTIES ; HYDROGEN-BONDS ; TD-DFT ; FLUORESCENCE ; 6-HYDROXYQUINOLINE
AbstractIn the present work, 3, 3', 4', 7-tetrahydroxyflavone (fisetin), as one of the most extensive distributed flavonoids, has been investigated on the excited state proton transfer (ESPT) based on the time-dependent density functional theory (TDDFT) method. The calculated absorption and fluorescence spectra based on the TDDFT method are in agreement with the experimental results. Two kinds of structures of fisetin chromophore are found in the first excited (S-1) state, which may be due to the proton transfer reactive. Hydrogen bond strengthening has been testified in the Si state based on comparing staple bond lengths and bond angles involved in hydrogen bonding between the So state and the S-1 state. In addition, the calculated infrared spectra at the O-H stretching vibrational region and calculated hydrogen bond energy also declare the phenomenon of hydrogen bond strengthening. The frontier molecular orbitals (MOs) analysis and Natural bond orbital (NBO) manifest the intramolecular charge transfer of fisetin chromophore, which reveals the tendency of proton transfer. The potential energy surfaces of the So and Si states are constructed to explain the mechanism of the proton transfer in excited state in detail. (C) 2015 Elsevier B.V. All rights reserved.
Language英语
WOS IDWOS:000361861300046
Citation statistics
Cited Times:12[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/146561
Collection中国科学院大连化学物理研究所
Affiliation1.North China Univ Water Resources & Elect Power, Coll Math & Informat Sci, Zhengzhou 450045, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam Theoret & Computat, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Yang, Dapeng,Zhao, Jinfeng,Zheng, Rui,et al. A DFT/TDDFT investigation of the excited state proton transfer reaction of fisetin chromophore[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2015,151:368-374.
APA Yang, Dapeng,Zhao, Jinfeng,Zheng, Rui,Wang, Yusheng,&Lv, Jian.(2015).A DFT/TDDFT investigation of the excited state proton transfer reaction of fisetin chromophore.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,151,368-374.
MLA Yang, Dapeng,et al."A DFT/TDDFT investigation of the excited state proton transfer reaction of fisetin chromophore".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 151(2015):368-374.
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