Theoretical insights into the excited state intramolecular proton transfer mechanism for a novel 4-methoxy-3-hydroxyflavone system
文献类型：期刊论文
| 作者 | Wang, Yusheng1; Yang, Guang2; Jia, Min1; Song, Xiaoyan1; Yang, Dapeng1,3 |
| 刊名 | JOURNAL OF THE CHINESE CHEMICAL SOCIETY
 |
| 出版日期 | 2018-11-01 |
| 卷号 | 65期号:11页码:1326-1332 |
| 关键词 | charge redistribution ESIPT hydrogen bond transition state |
| ISSN号 | 0009-4536 |
| DOI | 10.1002/jccs.201800175 |
| 通讯作者 | Yang, Dapeng(dpyang_ncwu@163.com) |
| 英文摘要 | A novel 3-hydroxyflavone derivative, 4-methoxy-3-hydroxyflavone (4M3HF), is theoretically investigated regarding its excited state intramolecular proton transfer (ESIPT) mechanism based on density functional theory (DFT) and time-dependent DFT (TDDFT) methods. By comparing the solvent polarity, we selected acetonitrile and toluene in this work. First, based on atoms in molecules (AIM) analyses, we verified the formation of intramolecular hydrogen bond of the 4M3HF structure. On investigating the geometrical parameters (i.e., bond lengths and bond angles), we found that the hydrogen bond strength should be enhanced in the S-1 state. By calculating the infrared vibrational spectra, we confirmed the strengthening of the intramolecular hydrogen bond in the S-1 state. We further studied the excitation process using the frontier molecular orbitals method, based on which we concluded that the charge redistribution in solvents facilitates the ESIPT tendency. For exploring the ESIPT behavior, we constructed the potential energy curves along with ESIPT paths in both solvents (acetonitrile and toluene). We found that low potential energy barriers facilitate the ESIPT process in the 4M3HF system, which was also verified by searching the transition state (TS) structure. Comparing these two solvents, we concluded that solvent effects play little role in the ESIPT reaction in the 4M3HF system. And we could successfully explain the previous experimental result. |
| WOS关键词 | DENSITY-FUNCTIONAL THEORY ; WHITE-LIGHT GENERATION ; CHARGE-TRANSFER ; ANISOTROPIC DIELECTRICS ; ELECTRON-DENSITY ; TRANSFER DYES ; SOLVENTS ; BOND ; FLUORESCENCE ; DYNAMICS |
| 资助项目 | Key Scientific Research Project of Colleges and Universities of Henan Province of China[18A140023] ; Key Scientific Research Project of Colleges and Universities of Henan Province of China[16B140002] ; National Natural Science Foundation of China[11404112] ; Science and Technology Research Project of Henan Province[172102210391] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000450653300006 |
| 出版者 | WILEY-V C H VERLAG GMBH |
| 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 ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Science and Technology Research Project of Henan Province ; Science and Technology Research Project of Henan Province ; 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 ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Science and Technology Research Project of Henan Province ; Science and Technology Research Project of Henan Province ; 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 ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Science and Technology Research Project of Henan Province ; Science and Technology Research Project of Henan Province ; 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 ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Science and Technology Research Project of Henan Province ; Science and Technology Research Project of Henan Province |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/166698]  |
| 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.North China Univ Water Resources & Elect Power, Sch Math & Stat, Zhengzhou, Henan, Peoples R China 2.Jiaozuo Univ, Basic Teaching Dept, Jiaozuo, Peoples R China 3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam Theoret & Computat, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Yusheng,Yang, Guang,Jia, Min,et al. Theoretical insights into the excited state intramolecular proton transfer mechanism for a novel 4-methoxy-3-hydroxyflavone system[J]. JOURNAL OF THE CHINESE CHEMICAL SOCIETY,2018,65(11):1326-1332. |
| APA | Wang, Yusheng,Yang, Guang,Jia, Min,Song, Xiaoyan,&Yang, Dapeng.(2018).Theoretical insights into the excited state intramolecular proton transfer mechanism for a novel 4-methoxy-3-hydroxyflavone system.JOURNAL OF THE CHINESE CHEMICAL SOCIETY,65(11),1326-1332. |
| MLA | Wang, Yusheng,et al."Theoretical insights into the excited state intramolecular proton transfer mechanism for a novel 4-methoxy-3-hydroxyflavone system".JOURNAL OF THE CHINESE CHEMICAL SOCIETY 65.11(2018):1326-1332. |
入库方式： OAI收割
来源：大连化学物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。