Theoretical insights into the ESIPT process for pi-conjugated benzimidazole compounds

doi:10.1002/poc.3868

	Theoretical insights into the ESIPT process for pi-conjugated benzimidazole compounds
	Wang, Yusheng 1; Yang, Guang 2; Yang, Dapeng 1,3
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.