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Insights into the excited state dynamical process for 3-hydroxy-2-(5-(5-(5-(3-hydroxy-4-oxo-4H-chromen-2-yl)thiophen-2-yl)thiophen-2-yl)thiophen-2-yl)-4H-chromen-4-one
Wang, Yusheng1; Yang, Guang2; Jia, Min1; Song, Xiaoyan1; Zhang, Qiaoli1; Yang, Dapeng1,3
Corresponding AuthorYang, Dapeng(dpyang_ncwu@163.com)
Keywordcharge density difference charge redistribution ESIPT intramolecular hydrogen bond
Source PublicationJOURNAL OF PHYSICAL ORGANIC CHEMISTRY
2019-03-01
ISSN0894-3230
DOI10.1002/poc.3911
Volume32Issue:3Pages:8
Funding ProjectScience 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] ; Key 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]
Funding OrganizationScience 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 ; 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
WOS SubjectChemistry, Organic ; Chemistry, Physical
WOS Research AreaChemistry
WOS KeywordDOUBLE-PROTON-TRANSFER ; HYDROGEN-BOND ; TD-DFT ; MECHANISM ; SINGLE ; TDDFT ; SOLVENTS ; SYSTEM ; RELAY
AbstractIn this present work, we theoretically investigate a novel system 3-hydroxy-2-(5-(5-(5-(3-hydroxy-4-oxo-4H-chromen-2-yl)thiophen-2-yl)thiophen-2-yl)thiophen-2-yl)-4H-chromen-4-one (FT) based on density functional theory (DFT) and time-dependent DFT (TDDFT) methods. Via calculating the reduced density gradient (RDG) versus sign(lambda(2)) rho, we firstly verify the formation of the dual intramolecular hydrogen bonds (O1H2 center dot center dot center dot O3 and O4H5 center dot center dot center dot O6) for FT form in the S-0 state. Then comparing the primary structural parameters and corresponding infrared (IR) vibrational spectra involved in hydrogen bonds between S-0 and S-1 state, we demonstrate that these two intramolecular hydrogen bonds should be strengthened in the S-1 state. Insights into the vertical excitation process, our theoretical results reproduced experimental absorption nature, which confirms that the theoretical level (B3LYP/TZVP) is reasonable and effective in this work. And frontier molecular orbitals (MOs) depict the nature of electronically excited state and support the excited-state intramolecular proton transfer (ESIPT) reaction. According to the calculated results of potential energy curves along stepwise and synergetic O1H2 and O4H5 coordinates, we verify that only the excited-state single-proton transfer could occur for FT molecule in the S-1 state, although it possesses two intramolecular hydrogen bonds. We not only investigate the detail excited-state behaviors for FT system and elaborate the ESIPT mechanism but also explain previous experimental results.
Language英语
Funding OrganizationScience 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 ; 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
WOS IDWOS:000458951200009
PublisherWILEY
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/165955
Collection中国科学院大连化学物理研究所
Corresponding AuthorYang, Dapeng
Affiliation1.North China Univ Water Resources & Elect Power, Coll Phys & Elect, 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
Wang, Yusheng,Yang, Guang,Jia, Min,et al. Insights into the excited state dynamical process for 3-hydroxy-2-(5-(5-(5-(3-hydroxy-4-oxo-4H-chromen-2-yl)thiophen-2-yl)thiophen-2-yl)thiophen-2-yl)-4H-chromen-4-one[J]. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY,2019,32(3):8.
APA Wang, Yusheng,Yang, Guang,Jia, Min,Song, Xiaoyan,Zhang, Qiaoli,&Yang, Dapeng.(2019).Insights into the excited state dynamical process for 3-hydroxy-2-(5-(5-(5-(3-hydroxy-4-oxo-4H-chromen-2-yl)thiophen-2-yl)thiophen-2-yl)thiophen-2-yl)-4H-chromen-4-one.JOURNAL OF PHYSICAL ORGANIC CHEMISTRY,32(3),8.
MLA Wang, Yusheng,et al."Insights into the excited state dynamical process for 3-hydroxy-2-(5-(5-(5-(3-hydroxy-4-oxo-4H-chromen-2-yl)thiophen-2-yl)thiophen-2-yl)thiophen-2-yl)-4H-chromen-4-one".JOURNAL OF PHYSICAL ORGANIC CHEMISTRY 32.3(2019):8.
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