Theoretical insights into the ESIPT process for pi-conjugated benzimidazole compounds | |
Wang, Yusheng1; Yang, Guang2; Yang, Dapeng1,3 | |
刊名 | JOURNAL OF PHYSICAL ORGANIC CHEMISTRY |
2018-11-01 | |
卷号 | 31期号:11页码:7 |
关键词 | electronic spectra frontier molecular orbital potential energy curves TDDFT |
ISSN号 | 0894-3230 |
DOI | 10.1002/poc.3868 |
通讯作者 | Wang, Yusheng(yswang7106@163.com) |
英文摘要 | Two active benzimidazole derivatives (1 and 2 compounds) [J. Org. Chem. 2017, 82, 12173.] have been selected to explore their excited state dynamical properties. Spectroscopic studies about excited state intramolecular proton transfer (ESIPT) of 1 and 2 compounds have been investigated in details. Combing the density functional theory and time-dependent density functional theory methods, we theoretically analyze the hydrogen bond properties for 1 and 2 compounds. Using atoms in molecules methodology, we confirm the formation of intramolecular hydrogen bond in the S-0 state. Further, the primary bond lengths, bond angles, and the infrared vibrational spectra involved in hydrogen bond moieties have been analyzed revealing that the intramolecular hydrogen bonds are strengthened in the S-1 state. Analyses about frontier molecular orbitals theory prove that the ESIPT process could be facilitated by charge transfer upon the photoexcitation. Based on constructing potential energy curves of both S-0 and S-1 states, we provide the excited state dynamical overall perspective about ESIPT mechanism for both 1 and 2 compounds. This work not only clarifies the ESIPT mechanism for 2 novel active benzimidazole derivatives 1 and 2 compounds but also makes contributions for the applications of such kinds of systems. |
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] ; 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] ; National Natural Science Foundation of China[11404112] |
WOS关键词 | INTRAMOLECULAR PROTON-TRANSFER ; EXCITED-STATE SINGLE ; DENSITY-FUNCTIONAL THEORY ; TRANSFER MECHANISMS ; ANISOTROPIC DIELECTRICS ; ELECTRON-DENSITY ; TD-DFT ; FLUORESCENCE ; BOND ; DERIVATIVES |
WOS研究方向 | Chemistry |
语种 | 英语 |
出版者 | WILEY |
WOS记录号 | WOS:000447861400003 |
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 ; 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 ; National Natural Science Foundation of China ; National Natural Science Foundation 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 ; National Natural Science Foundation of China ; National Natural Science Foundation 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 ; National Natural Science Foundation of China ; National Natural Science Foundation 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 ; National Natural Science Foundation of China ; National Natural Science Foundation of China |
内容类型 | 期刊论文 |
源URL | [http://cas-ir.dicp.ac.cn/handle/321008/166898] |
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 | Wang, Yusheng |
作者单位 | 1.North China Univ Water Resources & Elect Power, Sch Math & Stat, Zhengzhou 450046, 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, Peoples R China |
推荐引用方式 GB/T 7714 | Wang, Yusheng,Yang, Guang,Yang, Dapeng. Theoretical insights into the ESIPT process for pi-conjugated benzimidazole compounds[J]. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY,2018,31(11):7. |
APA | Wang, Yusheng,Yang, Guang,&Yang, Dapeng.(2018).Theoretical insights into the ESIPT process for pi-conjugated benzimidazole compounds.JOURNAL OF PHYSICAL ORGANIC CHEMISTRY,31(11),7. |
MLA | Wang, Yusheng,et al."Theoretical insights into the ESIPT process for pi-conjugated benzimidazole compounds".JOURNAL OF PHYSICAL ORGANIC CHEMISTRY 31.11(2018):7. |
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