Theoretical exploration about excited state proton transfer mechanism for a series of phenol-quinoline compounds
文献类型：期刊论文
| 作者 | Zhang, Tianjie1; Yang, Guang3; Jia, Min1; Song, Xiaoyan1; Yang, Dapeng1,2 |
| 刊名 | JOURNAL OF THE CHINESE CHEMICAL SOCIETY
 |
| 出版日期 | 2019-04-01 |
| 卷号 | 66期号:4页码:371-376 |
| ISSN号 | 0009-4536 |
| 关键词 | ESIPT intramolecular hydrogen bond IR spectra MOs potential energy curves |
| DOI | 10.1002/jccs.201800256 |
| 通讯作者 | Zhang, Tianjie(zzhsztj@163.com) |
| 英文摘要 | In the present work, three novel phenols (10a,11-dihydro-4bH-indeno[1,2-b]quinolin-4-ol (1), 5,6-dihydro-benzo[c]acridin-1-ol (2), and 5,5,7,7a-tetrahydro-4aH-13-aza-benzo[3,4]cyclohepta[1,2-b]naphthalene-1-ol (3)) have been explored theoretically in detail. Using density functional theory (DFT) and time-dependent DFT (TDDFT) methods, we inquire into the intramolecular hydrogen-bonding interactions and the excited-state intramolecular proton transfer (ESIPT) process. Exploring the steady-state absorption and emission spectra under TDDFT/B3LYP/TZVP theoretical level in acetonitrile solvent, our calculated results demonstrate an experimental phenomenon. Based on analysis of the variations of geometrical parameters and infrared (IR) vibrational spectra, we confirm that O-HN should be strengthened in the S-1 state. Investigating the frontier molecular orbitals (MOs) and the charge density difference (CDD) maps, it can be confirmed that the charge redistribution facilitates the tendency of the ESIPT process for 1, 2, and 3 systems. By constructing potential energy curves, we confirm that the proton transfer should occur in the S-1 state. In particular, the ESIPT for 2 and 3 systems are nonbarrier processes in the S-1 state, which confirms that ESIPT should be exothermal spontaneously. This work explains previous experimental results and makes a reasonable assumption about the ESIPT mechanism for 1, 2 and 3 systems. We sincerely hope our work can facilitate understanding and promoting applications about them in future. |
| WOS关键词 | DENSITY-FUNCTIONAL THEORY ; FLUORESCENCE ; SINGLE |
| 资助项目 | Aid Project for the Mainstay Young Teachers in Henan Provincial Institutions of Higher Education of China[2014GGJS2-83] ; Key Scientific Research Project of Colleges and Universities of Henan Province of China[18A140023] ; Key Scientific Research Project of Colleges and Universities of Henan Province of China[16B140002] ; Science and Technology Research Project of Henan Province[172102210391] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| 出版者 | WILEY-V C H VERLAG GMBH |
| WOS记录号 | WOS:000467987200004 |
| 资助机构 | Aid Project for the Mainstay Young Teachers in Henan Provincial Institutions of Higher Education of China ; Aid Project for the Mainstay Young Teachers in Henan Provincial Institutions of Higher Education of China ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Science and Technology Research Project of Henan Province ; Science and Technology Research Project of Henan Province ; Aid Project for the Mainstay Young Teachers in Henan Provincial Institutions of Higher Education of China ; Aid Project for the Mainstay Young Teachers in Henan Provincial Institutions of Higher Education of China ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Science and Technology Research Project of Henan Province ; Science and Technology Research Project of Henan Province ; Aid Project for the Mainstay Young Teachers in Henan Provincial Institutions of Higher Education of China ; Aid Project for the Mainstay Young Teachers in Henan Provincial Institutions of Higher Education of China ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Science and Technology Research Project of Henan Province ; Science and Technology Research Project of Henan Province ; Aid Project for the Mainstay Young Teachers in Henan Provincial Institutions of Higher Education of China ; Aid Project for the Mainstay Young Teachers in Henan Provincial Institutions of Higher Education of China ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Science and Technology Research Project of Henan Province ; Science and Technology Research Project of Henan Province |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/171851]  |
| 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 |
| 通讯作者 | Zhang, Tianjie |
| 作者单位 | 1.North China Univ Water Resources & Elect Power, Sch Math & Stat, Zhengzhou 450046, Henan, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam Theoret & Computat, Dalian, Peoples R China 3.Jiaozuo Univ, Basic Teaching Dept, Jiaozuo, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Tianjie,Yang, Guang,Jia, Min,et al. Theoretical exploration about excited state proton transfer mechanism for a series of phenol-quinoline compounds[J]. JOURNAL OF THE CHINESE CHEMICAL SOCIETY,2019,66(4):371-376. |
| APA | Zhang, Tianjie,Yang, Guang,Jia, Min,Song, Xiaoyan,&Yang, Dapeng.(2019).Theoretical exploration about excited state proton transfer mechanism for a series of phenol-quinoline compounds.JOURNAL OF THE CHINESE CHEMICAL SOCIETY,66(4),371-376. |
| MLA | Zhang, Tianjie,et al."Theoretical exploration about excited state proton transfer mechanism for a series of phenol-quinoline compounds".JOURNAL OF THE CHINESE CHEMICAL SOCIETY 66.4(2019):371-376. |
入库方式： OAI收割
来源：大连化学物理研究所
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