Theoretical elaboration about the excited state dynamical behaviors for a novel fluorescent sensor
文献类型：期刊论文
| 作者 | Zhang, Tianjie2; Zhang, Qiaoli2; Lu, Xuemei1; Jia, Min2; Song, Xiaoyan2; Yang, Dapeng2,3 |
| 刊名 | JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
 |
| 出版日期 | 2019-05-01 |
| 卷号 | 32期号:5页码:7 |
| 关键词 | charge redistribution ESIPT intramolecular hydrogen bond potential energy curves |
| ISSN号 | 0894-3230 |
| DOI | 10.1002/poc.3931 |
| 通讯作者 | Yang, Dapeng(dpyang_ncwu@163.com) |
| 英文摘要 | Using the density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods, we theoretically explore a novel fluorescent sensor molecule (abbreviated as "2") (Sensors Actuat B-Chem. 2018, 263, 585). Because of its symmetry, three stable structures can be located, ie, 2-enol, 2-SPT, and 2-DPT forms in both S-0 and S-1 states. Via comparing the bond lengths and bond angles involved in the hydrogen bonding moieties, we find the dual intramolecular hydrogen bonds should be strengthened in the S-1 state. And based on infrared (IR) vibrational simulations, we further confirm the strengthening dual hydrogen bonds. Upon the photo-excitation process, the charge redistribution via frontier molecular orbitals (MOs) reveals the tendency of excited state intramolecular proton transfer (ESIPT) reaction. In addition, the constructed S-0-state and S-1-state potential energy curves demonstrate that the excited state single proton transfer (ESSPT) should be the most supported one from 2-enol to 2-SPT form. In view of the S-1-state stable 2-SPT and 2-DPT structures as well as the fluorescence peaks of them, we can further confirm the ESSPT mechanism for 2 chemosensor. This work not only clarifies the excited state behaviors of 2 system but also successfully explain the previous experimental phenomenon. |
| WOS关键词 | DOUBLE-PROTON-TRANSFER ; CHARGE-TRANSFER ; HYDROGEN-BOND ; TRANSFER MECHANISM ; ESIPT REACTION ; TDDFT ; INSIGHTS ; SINGLE ; LIQUID |
| 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:000465024000004 |
| 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/321008/165538]  |
| 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.Northeastern Univ, Sch Met, Shenyang, Liaoning, Peoples R China 2.North China Univ Water Resources & Elect Power, Coll Phys & Elect, Zhengzhou 450046, Henan, Peoples R China 3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Tianjie,Zhang, Qiaoli,Lu, Xuemei,et al. Theoretical elaboration about the excited state dynamical behaviors for a novel fluorescent sensor[J]. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY,2019,32(5):7. |
| APA | Zhang, Tianjie,Zhang, Qiaoli,Lu, Xuemei,Jia, Min,Song, Xiaoyan,&Yang, Dapeng.(2019).Theoretical elaboration about the excited state dynamical behaviors for a novel fluorescent sensor.JOURNAL OF PHYSICAL ORGANIC CHEMISTRY,32(5),7. |
| MLA | Zhang, Tianjie,et al."Theoretical elaboration about the excited state dynamical behaviors for a novel fluorescent sensor".JOURNAL OF PHYSICAL ORGANIC CHEMISTRY 32.5(2019):7. |
入库方式： OAI收割
来源：大连化学物理研究所
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