Theoretical study on ESIPT mechanism of 2-acetylindan-1,3-dione in hexane and acetonitrile solvents
文献类型：期刊论文
| 作者 | Zhang, Meixia2; Zhao, Meiyu3; Song, Peng2,4,5; Wei, Qiang1; Zhou, Qiao2 |
| 刊名 | JOURNAL OF LUMINESCENCE
 |
| 出版日期 | 2017-03-01 |
| 卷号 | 183页码:7-12 |
| 关键词 | ESIPT Solvent effect IR vibrational spectra MOs Potential energy curves |
| 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. |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000390682900002 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/151841]  |
| 专题 | 大连化学物理研究所_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 |
| 推荐引用方式 GB/T 7714 | Zhang, Meixia,Zhao, Meiyu,Song, Peng,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 | Zhang, Meixia,Zhao, Meiyu,Song, Peng,Wei, Qiang,&Zhou, Qiao.(2017).Theoretical study on ESIPT mechanism of 2-acetylindan-1,3-dione in hexane and acetonitrile solvents.JOURNAL OF LUMINESCENCE,183,7-12. |
| MLA | Zhang, Meixia,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. |
入库方式： OAI收割
来源：大连化学物理研究所
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