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Theoretical investigation of twisted charge-transfer-promoted intramolecular proton transfer in the excited state of 4 '-dimethylaminoflavonol in a highly polar solvent
Tang, Zhe1,2; Yang, Yunfan2,4; Yang, Yi3; Wang, Yi1; Tian, Jing1; Fei, Xu1
KeywordExcited-state Intramolecular Proton Transfer Hydrogen Bond Twisted Intramolecular Charge Transfer Reduced Density Gradient Potential-energy Curve
Source PublicationJOURNAL OF LUMINESCENCE
2018-02-01
ISSN0022-2313
DOI10.1016/j.jlumin.2017.09.051
Volume194Pages:785-790
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectOptics
WOS Research AreaOptics
WOS KeywordELECTRON-TRANSFER ; ANISOTROPIC DIELECTRICS ; TRANSITION-STATES ; SENSING MECHANISM ; TRANSFER COMPLEX ; ESIPT PROCESS ; TD-DFT ; FLUORESCENCE ; FLUORIDE ; DENSITY
AbstractTheoretical 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.
Language英语
WOS IDWOS:000415292500116
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:10[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/169273
Collection中国科学院大连化学物理研究所
Corresponding AuthorWang, Yi
Affiliation1.Dalian Polytech Univ, Sch Biol Engn, Dalian 116034, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Dalian Polytech Univ, Sch Light Ind & Chem Engn, Dalian 116034, Peoples R China
4.Liaoning Univ, Dept Phys, Shenyang 110036, Liaoning, Peoples R China
Recommended Citation
GB/T 7714
Tang, Zhe,Yang, Yunfan,Yang, 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[J]. JOURNAL OF LUMINESCENCE,2018,194:785-790.
APA Tang, Zhe,Yang, Yunfan,Yang, Yi,Wang, Yi,Tian, Jing,&Fei, Xu.(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 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".JOURNAL OF LUMINESCENCE 194(2018):785-790.
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