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题名: A TDDFT Study on the Excited-State Intramolecular Proton Transfer (ESIPT): Excited-State Equilibrium Induced by Electron Density Swing
作者: Zhang, Mingzhen1, 2;  Yang, Dapeng1, 2;  Ren, Baiping1, 2;  Wang, Dandan1, 2
关键词: Excited state ;  Hydrogen bond ;  Proton transfer ;  ESIPT ;  TDDFT
刊名: JOURNAL OF FLUORESCENCE
发表日期: 2013-07-01
DOI: 10.1007/s10895-013-1195-9
卷: 23, 期:4, 页:761-766
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Life Sciences & Biomedicine ;  Physical Sciences
类目[WOS]: Biochemical Research Methods ;  Chemistry, Analytical
研究领域[WOS]: Biochemistry & Molecular Biology ;  Chemistry
英文摘要: One important issue of current interest is the excited-state equilibrium for some ESITP dyes. However, so far, the information about the driving forces for excited-state equilibrium is very limited. In this work, the time-dependent density functional theory (TDDFT) method was employed to investigate the nature of the excited-state intramolecular proton transfer (ESIPT). The geometric structures, vibrational frequencies, frontier molecular orbitals (MOs) and the potential-energy curves for 1-hydroxy-11H-benzo[b]fluoren-11-one (HHBF) in the ground and the first singlet excited state were calculated. Analysis of the results shows that the intramolecular hydrogen bond of HHBF is strengthened from E to E*. Moreover, it is found that electron density swing between the proton acceptor and donor provides the driving forces for the forward and backward ESIPT, enabling the excited-state equilibrium to be established. Furthermore, we proposed that the photoexcitation and the interchange of position for electron-donating and electron-withdrawing groups are the main reasons for the electron density swing. The potential-energy curves suggest that the forward ESIPT and backward ESIPT may happen on the similar timescale, which is faster than the fluorescence decay of both E* and K* forms.
关键词[WOS]: CHARGE-TRANSFER ;  7-AZAINDOLE DIMER ;  FLUORESCENCE ;  MECHANISM ;  LUMINESCENCE ;  CHEMOSENSOR ;  DERIVATIVES ;  EMISSION ;  METHANOL ;  DYES
语种: 英语
WOS记录号: WOS:000321257800018
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137566
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.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.North China Univ Water Resources & Elect Power, Phys Lab, Zhengzhou 450011, Peoples R China

Recommended Citation:
Zhang, Mingzhen,Yang, Dapeng,Ren, Baiping,et al. A TDDFT Study on the Excited-State Intramolecular Proton Transfer (ESIPT): Excited-State Equilibrium Induced by Electron Density Swing[J]. JOURNAL OF FLUORESCENCE,2013,23(4):761-766.
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