DICP OpenIR
A detailed theoretical study on the excited-state hydrogen-bonding dynamics and the proton transfer mechanism for a novel white-light fluorophore
Gao, Haiyan1; Yang, Guang2; Jia, Min1; Song, Xiaoyan1; Zhang, Qiaoli1; Yang, Dapeng1,3
Corresponding AuthorGao, Haiyan(hygao0371@163.com)
Keywordfrontier molecular orbital infrared spectra intramolecular hydrogen bond potential energy curves proton transfer
Source PublicationJOURNAL OF THE CHINESE CHEMICAL SOCIETY
2019
ISSN0009-4536
DOI10.1002/jccs.201800045
Volume66Issue:1Pages:56-61
Funding ProjectKey Scientific Research Project of Colleges and Universities of Henan Province of China[16B140002] ; Key Scientific Research Project of Colleges and Universities of Henan Province of China[18A140023] ; 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]
Funding OrganizationKey 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 ; 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 ; 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 ; 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
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordINTRAMOLECULAR CHARGE-TRANSFER ; FLUORESCENCE ; SOLVENT ; SINGLE ; GENERATION ; SOLVATION ; TDDFT
AbstractIn this work, density functional theory (DFT) and time-dependent DFT (TDDFT) methods were used to investigate the excited-state dynamics of the excited-state hydrogen-bonding variations and proton transfer mechanism for a novel white-light fluorophore 2-(4-[dimethylamino]phenyl)-7-hyroxy-6-(3-phenylpropanoyl)-4H-chromen-4-one (1). The methods we adopted could successfully reproduce the experimental electronic spectra, which shows the appropriateness of the theoretical level in this work. Using molecular electrostatic potential (MEP) as well as the reduced density gradient (RDG) versus the product of the sign of the second largest eigenvalue of the electron density Hessian matrix and electron density (sign[(2)]), we demonstrate that an intramolecular hydrogen bond O1-H2O3 should be formed spontaneously in the S-0 state. By analyzing the chemical structures, infrared vibrational spectra, and hydrogen-bonding energies, we confirm that O1-H2O3 should be strengthened in the S-1 state, which reveals the possibility of an excited-state intramolecular proton transfer (ESIPT) process. On investigating the excitation process, we find the S-0 S-1 transition corresponding to the charge transfer, which provides the driving force for ESIPT. By constructing the potential energy curves, we show that the ESIPT reaction results in a dynamic equilibrium in the S-1 state between the forward and backward processes, which facilitates the emission of white light.
Language英语
Funding OrganizationKey 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 ; 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 ; 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 ; 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
WOS IDWOS:000459598500007
PublisherWILEY-V C H VERLAG GMBH
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/166025
Collection中国科学院大连化学物理研究所
Corresponding AuthorGao, Haiyan
Affiliation1.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
Recommended Citation
GB/T 7714
Gao, Haiyan,Yang, Guang,Jia, Min,et al. A detailed theoretical study on the excited-state hydrogen-bonding dynamics and the proton transfer mechanism for a novel white-light fluorophore[J]. JOURNAL OF THE CHINESE CHEMICAL SOCIETY,2019,66(1):56-61.
APA Gao, Haiyan,Yang, Guang,Jia, Min,Song, Xiaoyan,Zhang, Qiaoli,&Yang, Dapeng.(2019).A detailed theoretical study on the excited-state hydrogen-bonding dynamics and the proton transfer mechanism for a novel white-light fluorophore.JOURNAL OF THE CHINESE CHEMICAL SOCIETY,66(1),56-61.
MLA Gao, Haiyan,et al."A detailed theoretical study on the excited-state hydrogen-bonding dynamics and the proton transfer mechanism for a novel white-light fluorophore".JOURNAL OF THE CHINESE CHEMICAL SOCIETY 66.1(2019):56-61.
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