A TD-DFT investigation of the photo-induced excited state intramolecular proton transfer dynamics for the novel 5,5 '-(9,9-dihexyl-9H-fluorene-2,7-diyl)bis(2-benzo[d]thiazol-2-yl)phenol) system
文献类型：期刊论文
| 作者 | Yang, Dapeng1,2; Song, Xiaoyan1; Zhang, Tianjie1; Gao, Haiyan1 |
| 刊名 | JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
 |
| 出版日期 | 2019-07-25 |
| 页码 | 7 |
| 关键词 | charge density difference dual hydrogen bonds electronic densities infrared vibrational spectra potential energy surfaces |
| ISSN号 | 0894-3230 |
| DOI | 10.1002/poc.4002 |
| 通讯作者 | Yang, Dapeng(dpyang_ncwu@163.com) |
| 英文摘要 | Density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods are adopted to explore the ground-state and excited-state intramolecular double hydrogen bonding interactions as well as the excited state intramolecular proton transfer (ESIPT) mechanism for 5,5 '-(9,9-dihexyl-9H-fluorene-2,7-diyl)bis(2-benzo[d]thiazol-2-yl)phenol) (abbreviated as Ia) system. The simulated electronic spectra of the Ia system (ie, absorption and fluorescence spectra) are reappeared by experimental results, which reveals the reasonability and correctness of the calculated theory adopted in this work. We firstly verify that the dual intramolecular hydrogen bonds of Ia should be enhanced in the first excited state via geometrical parameters (ie, bond lengths and bond angles) and infrared (IR) vibrational spectra. Then, insights into the photo-excitation aspects, we confirm that the charge redistribution facilitates the ESIPT tendency. Particularly, the increased electronic densities around proton acceptors could play important roles in attracting proton H2 and H5 atoms for the Ia system. At last, via constructing potential energy surfaces (PESs), we clearly clarify the excited state intramolecular single proton transfer mechanism for the Ia system. This work not only clarifies the detailed ESIPT mechanism for the novel Ia system and makes up for the deficiencies in previous experiment but also promotes a deeper understanding about the excited state behaviors involved in multiple hydrogen bonding interactions. |
| WOS关键词 | THEORETICAL INSIGHTS ; HYDROGEN-BOND ; TRANSFER MECHANISMS ; ELECTRON-TRANSFER ; CHARGE-TRANSFER ; ESIPT REACTION ; SOLVATION ; ALIZARIN ; BEHAVIOR ; METHANOL |
| 资助项目 | Key Scientific Research Project of Colleges and Universities of Henan Province of China[18A140023] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000479354500001 |
| 出版者 | WILEY |
| 资助机构 | 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 ; 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 ; 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 ; 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 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/173573]  |
| 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 | Yang, Dapeng |
| 作者单位 | 1.North China Univ Water Resources & Elect Power, Coll Phys & Elect, 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 |
| 推荐引用方式 GB/T 7714 | Yang, Dapeng,Song, Xiaoyan,Zhang, Tianjie,et al. A TD-DFT investigation of the photo-induced excited state intramolecular proton transfer dynamics for the novel 5,5 '-(9,9-dihexyl-9H-fluorene-2,7-diyl)bis(2-benzo[d]thiazol-2-yl)phenol) system[J]. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY,2019:7. |
| APA | Yang, Dapeng,Song, Xiaoyan,Zhang, Tianjie,&Gao, Haiyan.(2019).A TD-DFT investigation of the photo-induced excited state intramolecular proton transfer dynamics for the novel 5,5 '-(9,9-dihexyl-9H-fluorene-2,7-diyl)bis(2-benzo[d]thiazol-2-yl)phenol) system.JOURNAL OF PHYSICAL ORGANIC CHEMISTRY,7. |
| MLA | Yang, Dapeng,et al."A TD-DFT investigation of the photo-induced excited state intramolecular proton transfer dynamics for the novel 5,5 '-(9,9-dihexyl-9H-fluorene-2,7-diyl)bis(2-benzo[d]thiazol-2-yl)phenol) system".JOURNAL OF PHYSICAL ORGANIC CHEMISTRY (2019):7. |
入库方式： OAI收割
来源：大连化学物理研究所
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