The effects of the heteroatom and position on excited-state intramolecular proton transfer of new hydroxyphenyl benzoxazole derivatives: a time-dependent density functional theory study
文献类型：期刊论文
| 作者 | Li, Changming1,3; Guo, Wei1; Zhou, Panwang2; Tang, Zhe2 |
| 刊名 | ORGANIC CHEMISTRY FRONTIERS
 |
| 出版日期 | 2019-06-07 |
| 卷号 | 6期号:11页码:1807-1815 |
| ISSN号 | 2052-4129 |
| DOI | 10.1039/c9qo00295b |
| 通讯作者 | Guo, Wei(vella99@163.com) |
| 英文摘要 | The effects of the heteroatom and position on excited-state intramolecular proton transfer (ESIPT) of 2-[4 '-(N-4,6-dichloro-1,3,5-triazi-n-2-yl)2 ' hydroxyphenyl]benzoxazole (4THBO) have been investigated via time-dependent density functional theory studies. The heteroatoms refer to O and S atoms, and the position effect refers to the N-4,6-trichloro-1,3,5-triazin-2-yl (TCT) substituents in the para and meta positions. The configuration of the four compounds (4THBO, 4THBT, 5THBO and 5THBT) was optimized and the bond lengths, bond angles and infrared spectra of the atoms participating in the proton transfer in the S0 and S1 states were studied. The occurrence of ultrafast ESIPT in the four compounds was demonstrated. Moreover, the potential energy curves of the S0 and S1 states were constructed, and the effects of the heteroatom substitution and substituent position changes on the ESIPT mechanism of the four 4THBO derivatives were analyzed. The results show that the ESIPT barrier of the S atom substitution in the excited state is lower than that of the O atom-substituted molecule, and the energy barrier of the substituent (TCT) in the meta-position is significantly smaller than that in the para-position. These results indicate that the substitution of the S heteroatom promotes the ESIPT of the 4THBO compound and that the substituent (TCT) in the para position is more prone to proton transfer than that in the meta position. Our work could provide a theoretical basis for further experiments. |
| WOS关键词 | GAUSSIAN-BASIS SETS ; TRANSFER MECHANISM ; FEMTOSECOND DYNAMICS ; ASYMMETRIC STRUCTURE ; REACTIVE DYES ; BASE-PAIRS ; ATOMS LI ; FLUORESCENCE ; ESIPT ; PROBES |
| 资助项目 | National Natural Science Foundation of China[11704178] ; Natural Science Foundation of Hunan[2018JJ2312] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000469257000009 |
| 出版者 | ROYAL SOC CHEMISTRY |
| 资助机构 | National Natural Science Foundation of China ; National Natural Science Foundation of China ; Natural Science Foundation of Hunan ; Natural Science Foundation of Hunan ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Natural Science Foundation of Hunan ; Natural Science Foundation of Hunan ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Natural Science Foundation of Hunan ; Natural Science Foundation of Hunan ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Natural Science Foundation of Hunan ; Natural Science Foundation of Hunan |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/172155]  |
| 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 | Guo, Wei |
| 作者单位 | 1.Univ South China, Sch Elect Engn, Hengyang 421001, Peoples R China 2.Shandong Univ, Inst Mol Sci & Engn, Qingdao 266235, Shandong, Peoples R China 3.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 | Li, Changming,Guo, Wei,Zhou, Panwang,et al. The effects of the heteroatom and position on excited-state intramolecular proton transfer of new hydroxyphenyl benzoxazole derivatives: a time-dependent density functional theory study[J]. ORGANIC CHEMISTRY FRONTIERS,2019,6(11):1807-1815. |
| APA | Li, Changming,Guo, Wei,Zhou, Panwang,&Tang, Zhe.(2019).The effects of the heteroatom and position on excited-state intramolecular proton transfer of new hydroxyphenyl benzoxazole derivatives: a time-dependent density functional theory study.ORGANIC CHEMISTRY FRONTIERS,6(11),1807-1815. |
| MLA | Li, Changming,et al."The effects of the heteroatom and position on excited-state intramolecular proton transfer of new hydroxyphenyl benzoxazole derivatives: a time-dependent density functional theory study".ORGANIC CHEMISTRY FRONTIERS 6.11(2019):1807-1815. |
入库方式： OAI收割
来源：大连化学物理研究所
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