Exploring excited-state proton transfer mechanism for 9,10-dihydroxybenzo[h]quinolone
文献类型：期刊论文
| 作者 | Yang, Dapeng2,3; Wu, Jingyuan1; Dong, Hao3; Jia, Min2; Song, Xiaoyan2 |
| 刊名 | JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
 |
| 出版日期 | 2018-02-01 |
| 卷号 | 31期号:2 |
| 关键词 | Frontier Molecular Orbital Potential Energy Curves Proton Transfer |
| ISSN号 | 0894-3230 |
| DOI | 10.1002/poc.3756 |
| 文献子类 | Article |
| 英文摘要 | In this work, we mainly focus on the excited - state intramolecular proton transfer mechanism of a new molecule 9,10 - dihydroxybenzo[h]quinoline (9-10-HBQ). Within the framework of density functional theory and time-dependent density functional theory methods, we have theoretically investigated its excited-state dynamical process and our theoretical results successfully reappeared previous experimental electronic spectra. The ultrafast excited-state intramolecular proton transfer process occurs in the first excited state (S1 state) forming 9-10-HBQ-PT1 structure without potential energy barrier along with hydrogen bond (O-3-H-4 center dot center dot center dot N-5). Then the second proton may transfer via another intramolecular hydrogen bonded wire (O-1-H-2 center dot center dot center dot N-3) with a moderate potential energy barrier (about 7.69 kcal/mol) in the S1 state forming 9 -10-HBQ-PT2 configuration. After completing excited-state dynamical process, the molecule on the first excited electronic state would come back to the ground state. We not only clarify the excited-state dynamical process for 9-10-HBQ but also put forward new predictions and successfully explain previous experimental results. |
| WOS关键词 | DENSITY-FUNCTIONAL THEORY ; TD-DFT ; ANISOTROPIC DIELECTRICS ; FLUORESCENCE PROBE ; SENSING MECHANISM ; AQUEOUS-SOLUTION ; CHROMOPHORE ; PHOTOPHYSICS ; SOLVENT ; DERIVATIVES |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000422738500007 |
| 出版者 | WILEY |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/168522]  |
| 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.Measurement & Testing Inst Mongolian Autonomous C, Fuxing, Peoples R China 2.North China Univ Water Resources & Elect Power, Coll Math & Informat Sci, Zhengzhou 450046, Henan, Peoples R China 3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam Theoret & Computat, Dalian, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yang, Dapeng,Wu, Jingyuan,Dong, Hao,et al. Exploring excited-state proton transfer mechanism for 9,10-dihydroxybenzo[h]quinolone[J]. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY,2018,31(2). |
| APA | Yang, Dapeng,Wu, Jingyuan,Dong, Hao,Jia, Min,&Song, Xiaoyan.(2018).Exploring excited-state proton transfer mechanism for 9,10-dihydroxybenzo[h]quinolone.JOURNAL OF PHYSICAL ORGANIC CHEMISTRY,31(2). |
| MLA | Yang, Dapeng,et al."Exploring excited-state proton transfer mechanism for 9,10-dihydroxybenzo[h]quinolone".JOURNAL OF PHYSICAL ORGANIC CHEMISTRY 31.2(2018). |
入库方式： OAI收割
来源：大连化学物理研究所
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