A detailed DFT/TDDFT study on excited-state intramolecular hydrogen bonding dynamics and proton-transfer mechanism of 2-phenanthro[9,10-d]oxazol-2-yl-phenol
文献类型：期刊论文
| 作者 | Song, Xiaoyan2; Yang, Dapeng1,2; Zhang, Tianjie2; Yang, Guang3; Jia, Min2; Zhang, Qiaoli2 |
| 刊名 | JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
 |
| 出版日期 | 2018-10-01 |
| 卷号 | 31期号:10页码:8 |
| 关键词 | ESIPT frontier molecular orbitals infrared spectra intramolecular hydrogen bond |
| ISSN号 | 0894-3230 |
| DOI | 10.1002/poc.3857 |
| 通讯作者 | Zhang, Tianjie(1558904248@qq.com) |
| 英文摘要 | In this present work, using density functional theory and time-dependent density functional theory methods, we theoretically study the excited-state hydrogen bonding dynamics and the excited state intramolecular proton transfer mechanism of a new 2-phenanthro[9,10-d]oxazol-2-yl-phenol (2PYP) system. Via exploring the reduced density gradient versus sign((2)(r))(r), we affirm that the intramolecular hydrogen bond O1-H2N3 is formed in the ground state. Based on photoexcitation, comparing bond lengths, bond angles, and infrared vibrational spectra involved in hydrogen bond, we confirm that the hydrogen bond O1-H2N3 of 2PYP should be strengthened in the S-1 state. Analyses about frontier molecular orbitals prove that charge redistribution of 2PYP facilitates excited state intramolecular proton transfer process. Via constructing potential energy curves and searching transition state structure, we clarify the excited state intramolecular proton transfer mechanism of 2PYP in detail, which may make contributions for the applications of such kinds of system in future. |
| WOS关键词 | CHARGE-TRANSFER ; SENSING MECHANISM ; ELECTRON-DENSITY ; TD-DFT ; SOLVENT ; TDDFT ; DERIVATIVES ; INSIGHTS ; CHEMOSENSOR ; CHROMOPHORE |
| 资助项目 | Science and Technology Research Project of Henan Province[172102210391] ; Aid Project for the Mainstay Young Teachers in Henan Provincial Institutions of Higher Education of China[2014GGJS-283] ; Key Scientific Research Project of Colleges and Universities of Henan Province of China[16B140002] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000445621600001 |
| 出版者 | WILEY |
| 资助机构 | Science and Technology Research Project of Henan Province ; Science and Technology Research Project of Henan Province ; Aid Project for the Mainstay Young Teachers in Henan Provincial Institutions of Higher Education of China ; Aid Project for the Mainstay Young Teachers in Henan Provincial Institutions of Higher Education 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 ; Science and Technology Research Project of Henan Province ; Science and Technology Research Project of Henan Province ; Aid Project for the Mainstay Young Teachers in Henan Provincial Institutions of Higher Education of China ; Aid Project for the Mainstay Young Teachers in Henan Provincial Institutions of Higher Education 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 ; Science and Technology Research Project of Henan Province ; Science and Technology Research Project of Henan Province ; Aid Project for the Mainstay Young Teachers in Henan Provincial Institutions of Higher Education of China ; Aid Project for the Mainstay Young Teachers in Henan Provincial Institutions of Higher Education 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 ; Science and Technology Research Project of Henan Province ; Science and Technology Research Project of Henan Province ; Aid Project for the Mainstay Young Teachers in Henan Provincial Institutions of Higher Education of China ; Aid Project for the Mainstay Young Teachers in Henan Provincial Institutions of Higher Education 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/321008/166954]  |
| 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 | Zhang, Tianjie |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam Theoret & Computat, Dalian, Peoples R China 2.North China Univ Water Resources & Elect Power, Sch Math & Statics, Zhengzhou 450046, Henan, Peoples R China 3.Jiaozuo Univ, Basic Teaching Dept, Jiaozuo, Peoples R China |
| 推荐引用方式 GB/T 7714 | Song, Xiaoyan,Yang, Dapeng,Zhang, Tianjie,et al. A detailed DFT/TDDFT study on excited-state intramolecular hydrogen bonding dynamics and proton-transfer mechanism of 2-phenanthro[9,10-d]oxazol-2-yl-phenol[J]. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY,2018,31(10):8. |
| APA | Song, Xiaoyan,Yang, Dapeng,Zhang, Tianjie,Yang, Guang,Jia, Min,&Zhang, Qiaoli.(2018).A detailed DFT/TDDFT study on excited-state intramolecular hydrogen bonding dynamics and proton-transfer mechanism of 2-phenanthro[9,10-d]oxazol-2-yl-phenol.JOURNAL OF PHYSICAL ORGANIC CHEMISTRY,31(10),8. |
| MLA | Song, Xiaoyan,et al."A detailed DFT/TDDFT study on excited-state intramolecular hydrogen bonding dynamics and proton-transfer mechanism of 2-phenanthro[9,10-d]oxazol-2-yl-phenol".JOURNAL OF PHYSICAL ORGANIC CHEMISTRY 31.10(2018):8. |
入库方式： OAI收割
来源：大连化学物理研究所
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