A theoretical exploration and regulating about the excited state process for 2-(4-(diphenylamino)phenyl)-3-hydroxy-4H-chromen-4-one system

doi:10.1002/poc.4010

	A theoretical exploration and regulating about the excited state process for 2-(4-(diphenylamino)phenyl)-3-hydroxy-4H-chromen-4-one system
	Wang, Yusheng 1; Zhang, Qiaoli 1; Xu, Kai 1; Jiang, Weifen 1; Yang, Dapeng 1,2
刊名	JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
	2019-08-28
页码	8
关键词	charge transfer ESIPT intramolecular hydrogen bond solvent polarity
ISSN号	0894-3230
DOI	10.1002/poc.4010
通讯作者	Wang, Yusheng(yswang7106@163.com)
英文摘要	In the present work, density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods have been performed to explore the ground-state and excited-state intramolecular hydrogen bonding interactions for 2-(4-(diphenylamino)phenyl)-3-hydroxy-4H-chromen-4-one (2-DHC) system. We demonstrate that the intramolecular hydrogen bond formed in the ground state should be strengthened in the first single excited state by comparing the bond parameters and infrared (IR) vibrational spectra, which provides the possibility for excited-state intramolecular proton transfer (ESIPT) reaction. The calculations about hydrogen bonding energy further confirm the strengthening hydrogen bond. The intramolecular charge transfer (ICT) around hydrogen bonding moieties upon photoexcitation promotes the ability to attract hydrogen proton, which reveals the ESIPT tendency. In view of four different polarities solvents, we construct the potential energy curves along with ESIPT path and search the transition state (TS) structure for ESIPT reaction. We clarify the ESIPT mechanism for 2-DHC molecule, based on which we also present the ESIPT reaction could be regulated and controlled by solvent polarity.
资助项目	Key Scientific Research Project of Colleges and Universities of Henan Province of China[18A140023] ; Funding Scheme for Young Teachers in Colleges and Universities in Henan Province[2017GGJS077] ; National Natural Science Foundation of China[11404112]
WOS关键词	INTRAMOLECULAR PROTON-TRANSFER ; TRANSFER ESIPT ; CHARGE-TRANSFER ; HYDROGEN-BOND ; FLUORESCENCE ; MECHANISM ; SINGLE ; 3-HYDROXYFLAVONE ; DYNAMICS ; SOLVENTS
WOS研究方向	Chemistry
语种	英语
出版者	WILEY
WOS记录号	WOS:000484369300001
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 ; Funding Scheme for Young Teachers in Colleges and Universities in Henan Province ; Funding Scheme for Young Teachers in Colleges and Universities in Henan Province ; 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 ; Funding Scheme for Young Teachers in Colleges and Universities in Henan Province ; Funding Scheme for Young Teachers in Colleges and Universities in Henan Province ; 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 ; Funding Scheme for Young Teachers in Colleges and Universities in Henan Province ; Funding Scheme for Young Teachers in Colleges and Universities in Henan Province ; 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 ; Funding Scheme for Young Teachers in Colleges and Universities in Henan Province ; Funding Scheme for Young Teachers in Colleges and Universities in Henan Province ; 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/321008/173298]
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, Coll Phys & Elect, Zhengzhou 450046, Henan, Peoples R China 2.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian Inst Chem Phys, Dalian, Peoples R China
推荐引用方式 GB/T 7714	Wang, Yusheng,Zhang, Qiaoli,Xu, Kai,et al. A theoretical exploration and regulating about the excited state process for 2-(4-(diphenylamino)phenyl)-3-hydroxy-4H-chromen-4-one system[J]. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY,2019:8.
APA	Wang, Yusheng,Zhang, Qiaoli,Xu, Kai,Jiang, Weifen,&Yang, Dapeng.(2019).A theoretical exploration and regulating about the excited state process for 2-(4-(diphenylamino)phenyl)-3-hydroxy-4H-chromen-4-one system.JOURNAL OF PHYSICAL ORGANIC CHEMISTRY,8.
MLA	Wang, Yusheng,et al."A theoretical exploration and regulating about the excited state process for 2-(4-(diphenylamino)phenyl)-3-hydroxy-4H-chromen-4-one system".JOURNAL OF PHYSICAL ORGANIC CHEMISTRY (2019):8.