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题名: Theoretical study on ESIPT mechanism of 2-acetylindan-1,3-dione in hexane and acetonitrile solvents
作者: Wei, Qiang1;  Zhou, Qiao2;  Zhao, Meiyu3;  Zhang, Meixia2;  Song, Peng2, 4, 5
关键词: ESIPT ;  Solvent effect ;  IR vibrational spectra ;  MOs ;  Potential energy curves
刊名: JOURNAL OF LUMINESCENCE
发表日期: 2017-03-01
DOI: 10.1016/j.jlumin.2016.11.024
卷: 183, 页:7-12
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Optics
研究领域[WOS]: Optics
英文摘要: In 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.
关键词[WOS]: INTRAMOLECULAR PROTON-TRANSFER ;  HYDROGEN-BOND INTERACTION ;  DENSITY-FUNCTIONAL THEORY ;  ELECTRON-DENSITY ;  FLUORESCENCE ;  SOLVATION ;  PHOTOCHEMISTRY ;  SPECTROSCOPY ;  DYNAMICS ;  SYSTEMS
语种: 英语
WOS记录号: WOS:000390682900002
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/151841
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.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:
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.
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