A time-dependent density functional theory study on the excited state behavior of a novel T-2(OH)B molecule
文献类型：期刊论文
| 作者 | Jia, Min2; Song, Xiaoyan2; Yang, Xiaohui2; Yang, Dapeng1,2 |
| 刊名 | JOURNAL OF THE CHINESE CHEMICAL SOCIETY
 |
| 出版日期 | 2019-07-04 |
| 页码 | 8 |
| 关键词 | charge distribution ESIPT intramolecular hydrogen bond potential energy curve |
| ISSN号 | 0009-4536 |
| DOI | 10.1002/jccs.201900140 |
| 通讯作者 | Jia, Min(jiamin4138@126.com) |
| 英文摘要 | A novel pH-sensitive fluorescent probe T-2(OH)B was selected to theoretically investigate its excited state hydrogen bonding effects and excited state intramolecular proton transfer (ESIPT) process. First, it was verified that one intramolecular hydrogen bond is formed spontaneously in T-2(OH)B itself. Given the geometrical changes, we further confirm that the hydrogen bond should be strengthened in the first excited state. When it comes to the photoexcitation process, we present the charge redistribution around hydrogen bonding moieties facilitate the ESIPT tendency. The increased electronic densities around acceptor promote the attraction of hydrogen protons. The potential energy barrier in the constructed potential energy curves reveals that the ESIPT process of the T-2(OH)B system should be ultrafast. And comparing several nonpolar solvents, we deem solvent polarity plays little role in the ESIPT reaction. Furthermore, we also search the S-1-state transition state structure along with the ESIPT path, based on which we simulate the intrinsic reaction coordinate path. We not only confirm the ESIPT mechanism presented in this work but also clarify the ultrafast excited state process and explain previous experiment. We sincerely hope that our theoretical work could guide novel applications based on the T-2(OH)B system in future. |
| WOS关键词 | INTRAMOLECULAR PROTON-TRANSFER ; FLUORESCENT-PROBE ; HYDROGEN-BOND ; TRANSFER MECHANISM ; PEROXYNITRITE ; SOLVATION ; SINGLE |
| 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:000474100500001 |
| 出版者 | WILEY-V C H VERLAG GMBH |
| 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/321008/175259]  |
| 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 | Jia, Min |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian, Peoples R China 2.North China Univ Water Resources & Elect Power, Coll Phys & Elect, Zhengzhou 450046, Henan, Peoples R China |
| 推荐引用方式 GB/T 7714 | Jia, Min,Song, Xiaoyan,Yang, Xiaohui,et al. A time-dependent density functional theory study on the excited state behavior of a novel T-2(OH)B molecule[J]. JOURNAL OF THE CHINESE CHEMICAL SOCIETY,2019:8. |
| APA | Jia, Min,Song, Xiaoyan,Yang, Xiaohui,&Yang, Dapeng.(2019).A time-dependent density functional theory study on the excited state behavior of a novel T-2(OH)B molecule.JOURNAL OF THE CHINESE CHEMICAL SOCIETY,8. |
| MLA | Jia, Min,et al."A time-dependent density functional theory study on the excited state behavior of a novel T-2(OH)B molecule".JOURNAL OF THE CHINESE CHEMICAL SOCIETY (2019):8. |
入库方式： OAI收割
来源：大连化学物理研究所
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