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题名: A DFT/TDDFT investigation of the excited state proton transfer reaction of fisetin chromophore
作者: Yang, Dapeng1, 2;  Zhao, Jinfeng2;  Zheng, Rui1;  Wang, Yusheng1;  Lv, Jian1
关键词: Hydrogen bonding ;  ESIPT ;  Frontier molecular orbitals ;  Electronic spectra ;  Potential energy curves
刊名: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
发表日期: 2015-12-05
DOI: 10.1016/j.saa.2015.06.098
卷: 151, 页:368-374
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Technology
类目[WOS]: Spectroscopy
研究领域[WOS]: Spectroscopy
英文摘要: In 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.
关键词[WOS]: INTRAMOLECULAR CHARGE-TRANSFER ;  PHOTOINDUCED ELECTRON-TRANSFER ;  DENSITY-FUNCTIONAL THEORY ;  PLANT FLAVONOID FISETIN ;  TRANSFER MECHANISMS ;  SPECTRAL PROPERTIES ;  HYDROGEN-BONDS ;  TD-DFT ;  FLUORESCENCE ;  6-HYDROXYQUINOLINE
语种: 英语
WOS记录号: WOS:000361861300046
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146561
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.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:
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.
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