DICP OpenIR
Theoretical Investigation of the ESIPT Mechanism for the 1-Hydroxy-9H-fluoren-9-one and 1-Hydroxy-11H-benzo[b]fluoren-11-one Chromophores
Zhang, Meixia1; Zhou, Qiao1; Zhang, Mengru3; Dai, Yumei3; Song, Peng1,4,5; Jiang, Yi2
KeywordFrontier Molecular Orbitals Esipt Electronic Spectra Potential Energy Curves
Source PublicationJOURNAL OF CLUSTER SCIENCE
2017-05-01
DOI10.1007/s10876-016-1122-8
Volume28Pages:1191-1200
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Inorganic & Nuclear
WOS Research AreaChemistry
WOS KeywordSTATE PROTON-TRANSFER ; INTRAMOLECULAR HYDROGEN-BONDS ; DENSITY-FUNCTIONAL THEORY ; EXCITED-STATE ; CHARGE-TRANSFER ; RAMAN-SPECTROSCOPY ; ELECTRON-DENSITY ; DERIVATIVES ; SOLVENT ; PHOTOPHYSICS
AbstractThe excited state intramolecular proton transfer (ESIPT) dynamics of the 1-hydroxy-9H-fluoren-9-one (HHF) and 1-hydroxy-11H-benzo[b]fluoren-11-one (HHBF) chromophores were investigated theoretically. The calculated bond lengths and angles, hydrogen bond energies and infrared vibrational spectra involved in the hydrogen bonding of O-H center dot center dot center dot O indicated that the intramolecular hydrogen bond was strengthened in the S-1 state. Our calculated results accurately reproduced the experimental absorbance and fluorescence emission spectra, demonstrating that the adopted time-dependent density functional theory (TDDFT) method is reasonable and effective. In addition, qualitative and quantitative intramolecular charge transfer based on the frontier molecular orbitals provided the possibility of the ESIPT reaction. The potential energy curves of the ground and first excited states have been constructed to illustrate the ESIPT mechanism. Based on our calculations, we explain the equilibrium ESIPT processes observed in previous experiments.
Language英语
WOS IDWOS:000399697200024
Citation statistics
Cited Times:9[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/152322
Collection中国科学院大连化学物理研究所
Affiliation1.Liaoning Univ, Dept Phys, Shenyang, Peoples R China
2.Liaoning Univ, Dept Chem, Shenyang, Peoples R China
3.Shenyang Univ, Normal Coll, Shenyang 110044, Peoples R China
4.Liaoning Univ, Liaoning Key Lab Semicond Light Emitting & Photoc, Shenyang 110036, Peoples R China
5.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Zhang, Meixia,Zhou, Qiao,Zhang, Mengru,et al. Theoretical Investigation of the ESIPT Mechanism for the 1-Hydroxy-9H-fluoren-9-one and 1-Hydroxy-11H-benzo[b]fluoren-11-one Chromophores[J]. JOURNAL OF CLUSTER SCIENCE,2017,28:1191-1200.
APA Zhang, Meixia,Zhou, Qiao,Zhang, Mengru,Dai, Yumei,Song, Peng,&Jiang, Yi.(2017).Theoretical Investigation of the ESIPT Mechanism for the 1-Hydroxy-9H-fluoren-9-one and 1-Hydroxy-11H-benzo[b]fluoren-11-one Chromophores.JOURNAL OF CLUSTER SCIENCE,28,1191-1200.
MLA Zhang, Meixia,et al."Theoretical Investigation of the ESIPT Mechanism for the 1-Hydroxy-9H-fluoren-9-one and 1-Hydroxy-11H-benzo[b]fluoren-11-one Chromophores".JOURNAL OF CLUSTER SCIENCE 28(2017):1191-1200.
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, Meixia]'s Articles
[Zhou, Qiao]'s Articles
[Zhang, Mengru]'s Articles
Baidu academic
Similar articles in Baidu academic
[Zhang, Meixia]'s Articles
[Zhou, Qiao]'s Articles
[Zhang, Mengru]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Zhang, Meixia]'s Articles
[Zhou, Qiao]'s Articles
[Zhang, Mengru]'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.