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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
关键词Esipt Solvent Effect Ir Vibrational Spectra Mos Potential Energy Curves
刊名JOURNAL OF LUMINESCENCE
2017-03-01
DOI10.1016/j.jlumin.2016.11.024
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
关键词[WOS]INTRAMOLECULAR PROTON-TRANSFER ; HYDROGEN-BOND INTERACTION ; DENSITY-FUNCTIONAL THEORY ; ELECTRON-DENSITY ; FLUORESCENCE ; SOLVATION ; PHOTOCHEMISTRY ; SPECTROSCOPY ; DYNAMICS ; SYSTEMS
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.
语种英语
WOS记录号WOS:000390682900002
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/151841
专题中国科学院大连化学物理研究所
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
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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.
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