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Theoretical insights into the excited state intramolecular proton transfer mechanism for a novel 4-methoxy-3-hydroxyflavone system
Wang, Yusheng1; Yang, Guang2; Jia, Min1; Song, Xiaoyan1; Yang, Dapeng1,3
Corresponding AuthorYang, Dapeng(dpyang_ncwu@163.com)
Keywordcharge redistribution ESIPT hydrogen bond transition state
Source PublicationJOURNAL OF THE CHINESE CHEMICAL SOCIETY
2018-11-01
ISSN0009-4536
DOI10.1002/jccs.201800175
Volume65Issue:11Pages:1326-1332
Funding ProjectKey Scientific Research Project of Colleges and Universities of Henan Province of China[18A140023] ; Key Scientific Research Project of Colleges and Universities of Henan Province of China[16B140002] ; National Natural Science Foundation of China[11404112] ; Science and Technology Research Project of Henan Province[172102210391]
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 ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Science and Technology Research Project of Henan Province ; Science and Technology Research Project of Henan Province ; 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 ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Science and Technology Research Project of Henan Province ; Science and Technology Research Project of Henan Province ; 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 ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Science and Technology Research Project of Henan Province ; Science and Technology Research Project of Henan Province ; 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 ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Science and Technology Research Project of Henan Province ; Science and Technology Research Project of Henan Province
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordDENSITY-FUNCTIONAL THEORY ; WHITE-LIGHT GENERATION ; CHARGE-TRANSFER ; ANISOTROPIC DIELECTRICS ; ELECTRON-DENSITY ; TRANSFER DYES ; SOLVENTS ; BOND ; FLUORESCENCE ; DYNAMICS
AbstractA novel 3-hydroxyflavone derivative, 4-methoxy-3-hydroxyflavone (4M3HF), is theoretically investigated regarding its excited state intramolecular proton transfer (ESIPT) mechanism based on density functional theory (DFT) and time-dependent DFT (TDDFT) methods. By comparing the solvent polarity, we selected acetonitrile and toluene in this work. First, based on atoms in molecules (AIM) analyses, we verified the formation of intramolecular hydrogen bond of the 4M3HF structure. On investigating the geometrical parameters (i.e., bond lengths and bond angles), we found that the hydrogen bond strength should be enhanced in the S-1 state. By calculating the infrared vibrational spectra, we confirmed the strengthening of the intramolecular hydrogen bond in the S-1 state. We further studied the excitation process using the frontier molecular orbitals method, based on which we concluded that the charge redistribution in solvents facilitates the ESIPT tendency. For exploring the ESIPT behavior, we constructed the potential energy curves along with ESIPT paths in both solvents (acetonitrile and toluene). We found that low potential energy barriers facilitate the ESIPT process in the 4M3HF system, which was also verified by searching the transition state (TS) structure. Comparing these two solvents, we concluded that solvent effects play little role in the ESIPT reaction in the 4M3HF system. And we could successfully explain the previous experimental result.
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 ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Science and Technology Research Project of Henan Province ; Science and Technology Research Project of Henan Province ; 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 ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Science and Technology Research Project of Henan Province ; Science and Technology Research Project of Henan Province ; 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 ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Science and Technology Research Project of Henan Province ; Science and Technology Research Project of Henan Province ; 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 ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Science and Technology Research Project of Henan Province ; Science and Technology Research Project of Henan Province
WOS IDWOS:000450653300006
PublisherWILEY-V C H VERLAG GMBH
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Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/166699
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, Sch Math & Stat, Zhengzhou, 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 116023, Peoples R China
Recommended Citation
GB/T 7714
Wang, Yusheng,Yang, Guang,Jia, Min,et al. Theoretical insights into the excited state intramolecular proton transfer mechanism for a novel 4-methoxy-3-hydroxyflavone system[J]. JOURNAL OF THE CHINESE CHEMICAL SOCIETY,2018,65(11):1326-1332.
APA Wang, Yusheng,Yang, Guang,Jia, Min,Song, Xiaoyan,&Yang, Dapeng.(2018).Theoretical insights into the excited state intramolecular proton transfer mechanism for a novel 4-methoxy-3-hydroxyflavone system.JOURNAL OF THE CHINESE CHEMICAL SOCIETY,65(11),1326-1332.
MLA Wang, Yusheng,et al."Theoretical insights into the excited state intramolecular proton transfer mechanism for a novel 4-methoxy-3-hydroxyflavone system".JOURNAL OF THE CHINESE CHEMICAL SOCIETY 65.11(2018):1326-1332.
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