The theoretical study about the esipt mechanism for 2,4-bis(benzooxazol-2 '-yl)hydroquinone: single or double?
文献类型：期刊论文
| 作者 | Hao, Jiaojiao; Yang, Yang |
| 刊名 | Journal of physical organic chemistry
 |
| 出版日期 | 2019-03-01 |
| 卷号 | 32期号:3页码:8 |
| 关键词 | Double Esipt mechanism Intramolecular hydrogen bond Single Tddft |
| ISSN号 | 0894-3230 |
| DOI | 10.1002/poc.3903 |
| 通讯作者 | Yang, yang(light_yang@dicp.ac.cn) |
| 英文摘要 | On the basis of the density functional theory (dft) and time-dependent dft (tddft) methods, we theoretically study the excited-state intramolecular proton transfer (esipt) mechanism of 2,4-bis(benzooxazol-2 '-yl)hydroquinone (2,4-dhbo), which is reported in the previous literature (ulrich et al. new j. chem. 2016, 40, 5877). the calculated absorption and fluorescence spectra of 2,4-dhbo are accordant with previous experiment, which indicates that the selective theoretical method is credible. the comparisons of the calculated bond lengths, angles, infrared, and raman vibrational spectra of 2,4-dhbo manifest that two intramolecular hydrogen bonds (hbs) strengthen in the excited state (s-1), which should be triggered the esipt reaction. in addition, the calculated frontier molecular orbitals (mos) and the map of the electron density difference between the ground (s-0) and s-1 states provide that the esipt reactions are facilitated by charge transfer after photoexcitation. moreover, to explore the detailed esipt mechanism of 2,4-dhbo, the potential energy surfaces (pess) in the s-0 and s-1 states are constructed. because of the low excited-state potential barriers on the pess of 2,4-dhbo, the single and stepwise double esipt mechanisms are revealed in the s-1 state, which is different from single esipt mechanism proposed by experiment. we hope the detailed esipt mechanism of this fluorophore based on my theoretical research will help researchers to design such kinds of fluorophores in the future. |
| WOS关键词 | INTRAMOLECULAR PROTON-TRANSFER ; EXCITED-STATE SINGLE ; HYDROGEN-BOND ; TD-DFT ; SENSING MECHANISM ; FLUORESCENCE ; LUMINESCENCE ; BEHAVIORS ; CHEMISTRY ; EMISSION |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Organic ; Chemistry, Physical |
| 语种 | 英语 |
| WOS记录号 | WOS:000458951200008 |
| 出版者 | WILEY |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2372784 |
| 专题 | 大连化学物理研究所 |
| 通讯作者 | Yang, Yang |
| 作者单位 | 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 | Hao, Jiaojiao,Yang, Yang. The theoretical study about the esipt mechanism for 2,4-bis(benzooxazol-2 '-yl)hydroquinone: single or double?[J]. Journal of physical organic chemistry,2019,32(3):8. |
| APA | Hao, Jiaojiao,&Yang, Yang.(2019).The theoretical study about the esipt mechanism for 2,4-bis(benzooxazol-2 '-yl)hydroquinone: single or double?.Journal of physical organic chemistry,32(3),8. |
| MLA | Hao, Jiaojiao,et al."The theoretical study about the esipt mechanism for 2,4-bis(benzooxazol-2 '-yl)hydroquinone: single or double?".Journal of physical organic chemistry 32.3(2019):8. |
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来源：大连化学物理研究所
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