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A TDDFT Study on the Excited-State Intramolecular Proton Transfer (ESIPT): Excited-State Equilibrium Induced by Electron Density Swing
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
2013-07-01
DOI10.1007/s10895-013-1195-9
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
关键词[WOS]CHARGE-TRANSFER ; 7-AZAINDOLE DIMER ; FLUORESCENCE ; MECHANISM ; LUMINESCENCE ; CHEMOSENSOR ; DERIVATIVES ; EMISSION ; METHANOL ; DYES
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.
语种英语
WOS记录号WOS:000321257800018
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被引频次:12[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/137566
专题中国科学院大连化学物理研究所
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
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GB/T 7714
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.
APA Zhang, Mingzhen,Yang, Dapeng,Ren, Baiping,&Wang, Dandan.(2013).A TDDFT Study on the Excited-State Intramolecular Proton Transfer (ESIPT): Excited-State Equilibrium Induced by Electron Density Swing.JOURNAL OF FLUORESCENCE,23(4),761-766.
MLA Zhang, Mingzhen,et al."A TDDFT Study on the Excited-State Intramolecular Proton Transfer (ESIPT): Excited-State Equilibrium Induced by Electron Density Swing".JOURNAL OF FLUORESCENCE 23.4(2013):761-766.
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