DICP OpenIR
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
KeywordExcited State Hydrogen Bond Proton Transfer Esipt Tddft
Source PublicationJOURNAL OF FLUORESCENCE
2013-07-01
DOI10.1007/s10895-013-1195-9
Volume23Issue:4Pages:761-766
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Life Sciences & Biomedicine ; Physical Sciences
WOS SubjectBiochemical Research Methods ; Chemistry, Analytical
WOS Research AreaBiochemistry & Molecular Biology ; Chemistry
WOS KeywordCHARGE-TRANSFER ; 7-AZAINDOLE DIMER ; FLUORESCENCE ; MECHANISM ; LUMINESCENCE ; CHEMOSENSOR ; DERIVATIVES ; EMISSION ; METHANOL ; DYES
AbstractOne 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.
Language英语
WOS IDWOS:000321257800018
Citation statistics
Cited Times:14[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/137566
Collection中国科学院大连化学物理研究所
Affiliation1.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
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.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Zhang, Mingzhen]'s Articles
[Yang, Dapeng]'s Articles
[Ren, Baiping]'s Articles
Baidu academic
Similar articles in Baidu academic
[Zhang, Mingzhen]'s Articles
[Yang, Dapeng]'s Articles
[Ren, Baiping]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Zhang, Mingzhen]'s Articles
[Yang, Dapeng]'s Articles
[Ren, Baiping]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.