Theoretical investigation of twisted charge-transfer-promoted intramolecular proton transfer in the excited state of 4 '-dimethylaminoflavonol in a highly polar solvent

doi:10.1016/j.jlumin.2017.09.051

	Theoretical investigation of twisted charge-transfer-promoted intramolecular proton transfer in the excited state of 4 '-dimethylaminoflavonol in a highly polar solvent
	Wang, Yi 2; Fei, Xu 2; Tang, Zhe 2,3; Yang, Yunfan 1,3; Yang, Yi 4; Tian, Jing 2
刊名	JOURNAL OF LUMINESCENCE
	2018-02-01
卷号	194 页码:785-790
关键词	Excited-state Intramolecular Proton Transfer Hydrogen Bond Twisted Intramolecular Charge Transfer Reduced Density Gradient Potential-energy Curve
ISSN号	0022-2313
DOI	10.1016/j.jlumin.2017.09.051
文献子类	Article
英文摘要	Theoretical insight is provided into excited-state intramolecular proton transfer based on a time-dependent density-functional theory method for 4'-dimethylaminoflavonol in the highly polar solvent acetonitrile. The calculated absorption and fluorescence spectra are in good agreement with the experimental results. Calculated hydrogen-bond energies and infrared vibrational spectra point to a strengthening of hydrogen bonding in the excited state. A frontier molecular orbital analysis illustrates that the nature of the hydrogen-bond enhancement is charge redistribution upon photo-excitation, which has been quantitatively confirmed by Mulliken, Hirshfeld, and natural bond orbital charge analyses. A reduced density gradient function provides a visual confirmation of the observed phenomenon of hydrogen-bond strengthening. Thus, the 4'-dimethylaminoflavonol molecule in highly polar acetonitrile can adopt a twisted intramolecular charge-transfer state. According to our calculations, intramolecular hydrogen bonds can facilitate intramolecular proton transfer in the twisted intramolecular charge-transfer state. Potential energy curves show that excited-state intramolecular proton transfer can occur because of the relatively low potential energy barrier.
WOS关键词	ELECTRON-TRANSFER ; ANISOTROPIC DIELECTRICS ; TRANSITION-STATES ; SENSING MECHANISM ; TRANSFER COMPLEX ; ESIPT PROCESS ; TD-DFT ; FLUORESCENCE ; FLUORIDE ; DENSITY
WOS研究方向	Optics
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000415292500116
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/169272]
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, Yi
作者单位	1.Liaoning Univ, Dept Phys, Shenyang 110036, Liaoning, Peoples R China 2.Dalian Polytech Univ, Sch Biol Engn, Dalian 116034, Peoples R China 3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 4.Dalian Polytech Univ, Sch Light Ind & Chem Engn, Dalian 116034, Peoples R China
推荐引用方式 GB/T 7714	Wang, Yi,Fei, Xu,Tang, Zhe,et al. Theoretical investigation of twisted charge-transfer-promoted intramolecular proton transfer in the excited state of 4 '-dimethylaminoflavonol in a highly polar solvent[J]. JOURNAL OF LUMINESCENCE,2018,194:785-790.
APA	Wang, Yi,Fei, Xu,Tang, Zhe,Yang, Yunfan,Yang, Yi,&Tian, Jing.(2018).Theoretical investigation of twisted charge-transfer-promoted intramolecular proton transfer in the excited state of 4 '-dimethylaminoflavonol in a highly polar solvent.JOURNAL OF LUMINESCENCE,194,785-790.
MLA	Wang, Yi,et al."Theoretical investigation of twisted charge-transfer-promoted intramolecular proton transfer in the excited state of 4 '-dimethylaminoflavonol in a highly polar solvent".JOURNAL OF LUMINESCENCE 194(2018):785-790.