DICP OpenIR
Theoretical study on ESIPT mechanism of 2-acetylindan-1,3-dione in hexane and acetonitrile solvents
Wei, Qiang1; Zhou, Qiao2; Zhao, Meiyu3; Zhang, Meixia2; Song, Peng2,4,5
KeywordEsipt Solvent Effect Ir Vibrational Spectra Mos Potential Energy Curves
Source PublicationJOURNAL OF LUMINESCENCE
2017-03-01
DOI10.1016/j.jlumin.2016.11.024
Volume183Pages:7-12
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectOptics
WOS Research AreaOptics
WOS KeywordINTRAMOLECULAR PROTON-TRANSFER ; HYDROGEN-BOND INTERACTION ; DENSITY-FUNCTIONAL THEORY ; ELECTRON-DENSITY ; FLUORESCENCE ; SOLVATION ; PHOTOCHEMISTRY ; SPECTROSCOPY ; DYNAMICS ; SYSTEMS
AbstractIn the present work, using density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods, we investigated the compared excited-state intramolecular proton transfer (ESIPT) mechanism of 2-acetylindan-1,3-dione (AID) in both non-polar (hexane) and polar (acetonitrile) solvents theoretically. Based on the calculation of electron density rho(r) and Laplacian del(2)rho(r) at the bond critical point using Atoms-In-Molecule (AIM) theory, the intramolecular hydrogen bond (OH...O) has been proved to be existent in the S-0 state. Comparing the prime structural variations of AID involved in the intramolecular hydrogen bond, we can conclude that OH...O should be strengthened in the S-1 state, which may facilitate the ESIPT process. Concomitantly, infrared vibrational spectra analysis further verify the stability of hydrogen bond. In good agreement with previous experimental results, AID reveals two kinds of excited-state structures (AID-enol* and AID-keto*). In addition, the role of charge transfer interaction has been addressed under the frontier molecular orbitals (MOs), which depicts the nature of electronical excited state and supports the ESIPT reaction. Our scanned potential energy curves according to variational OH coordinate demonstrates that the proton transfer process should be more likely to occur in the S-1 state due to the inappreciable potential energy barriers. In addition, due to the minute differences of potential energy barriers contrasting hexane and acetonitrile solvents in the S-1 state, we believe that solvent effect could play roles in controlling excited state behaviors of AID system. (C) 2016 Elsevier B.V. All rights reserved.
Language英语
WOS IDWOS:000390682900002
Citation statistics
Cited Times:19[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/151841
Collection中国科学院大连化学物理研究所
Affiliation1.Chongqing Univ Technol, Sch Opoelect Informaiton, Chongqing 400050, Peoples R China
2.Liaoning Univ, Dept Phys, Shenyang 110036, Peoples R China
3.Harbin Inst Technol, Acad Fundamental & Interdisciplinary Sci, Inst Theoret Simulat Chem, Harbin 150080, 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
Wei, Qiang,Zhou, Qiao,Zhao, Meiyu,et al. Theoretical study on ESIPT mechanism of 2-acetylindan-1,3-dione in hexane and acetonitrile solvents[J]. JOURNAL OF LUMINESCENCE,2017,183:7-12.
APA Wei, Qiang,Zhou, Qiao,Zhao, Meiyu,Zhang, Meixia,&Song, Peng.(2017).Theoretical study on ESIPT mechanism of 2-acetylindan-1,3-dione in hexane and acetonitrile solvents.JOURNAL OF LUMINESCENCE,183,7-12.
MLA Wei, Qiang,et al."Theoretical study on ESIPT mechanism of 2-acetylindan-1,3-dione in hexane and acetonitrile solvents".JOURNAL OF LUMINESCENCE 183(2017):7-12.
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
[Wei, Qiang]'s Articles
[Zhou, Qiao]'s Articles
[Zhao, Meiyu]'s Articles
Baidu academic
Similar articles in Baidu academic
[Wei, Qiang]'s Articles
[Zhou, Qiao]'s Articles
[Zhao, Meiyu]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Wei, Qiang]'s Articles
[Zhou, Qiao]'s Articles
[Zhao, Meiyu]'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.