DICP OpenIR
A theoretical study on the excited-state intramolecular proton transfer mechanism of 4-dimethylaminoflavonol chemosensor
Lv, Jian1; Yang, Guang2; Jia, Min1; Zhao, Jinfeng3; Song, Xiaoyan1; Zhang, Qiaoli1
Corresponding AuthorLv, Jian(hnzzhslj@126.com)
Keywordcharge transfer ESIPT intramolecular hydrogen bond potential energy curves
Source PublicationJOURNAL OF THE CHINESE CHEMICAL SOCIETY
2019
ISSN0009-4536
DOI10.1002/jccs.201800208
Volume66Issue:1Pages:49-55
Funding ProjectKey Scientific Research Project of Colleges and Universities of Henan Province of China[16B140002] ; National Natural Science Foundation of China[11604333] ; 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 KeywordCHARGE-TRANSFER ; TD-DFT ; SENSING MECHANISM ; HYDROGEN-BONDS ; FISETIN ; SINGLE ; SYSTEM ; SPECTROSCOPY ; SOLVATION ; DYNAMICS
AbstractIn this work, density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods are used to explore the excited-state intramolecular proton transfer (ESIPT) mechanism of a novel system 4-dimethylaminoflavonol (DAF). By analyzing the molecular electrostatic potential (MEP) surface, we verify that the intramolecular hydrogen bond in DAF exists in both the S-0 and S-1 states. We calculate the absorption and emission spectra of DAF in two solvents, which reproduce the experimental results. By comparing the bond lengths, bond angles, and relative infrared (IR) vibrational spectra involved in the hydrogen bonding of DAF, we confirm the hydrogen-bond strengthening in the S-1 state. For further exploring the photoexcitation, we use frontier molecular orbitals to analyze the charge redistribution properties, which indicate that the charge transfer in the hydrogen-bond moiety may be facilitating the ESIPT process. The constructed potential energy curves in acetonitrile and methylcyclohexane solvents with shortened hydrogen bond distances demonstrate that proton transfer is more likely to occur in the S-1 state due to the lower potential barrier. Comparing the results in the two solvents, we find that aprotic polar and nonpolar solvents seem to play similar roles. This work not only clarifies the excited-state behaviors of the DAF system but also successfully explains its spectral characteristics.
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:000459598500006
PublisherWILEY-V C H VERLAG GMBH
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/165967
Collection中国科学院大连化学物理研究所
Corresponding AuthorLv, Jian
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, Dalian, Peoples R China
Recommended Citation
GB/T 7714
Lv, Jian,Yang, Guang,Jia, Min,et al. A theoretical study on the excited-state intramolecular proton transfer mechanism of 4-dimethylaminoflavonol chemosensor[J]. JOURNAL OF THE CHINESE CHEMICAL SOCIETY,2019,66(1):49-55.
APA Lv, Jian,Yang, Guang,Jia, Min,Zhao, Jinfeng,Song, Xiaoyan,&Zhang, Qiaoli.(2019).A theoretical study on the excited-state intramolecular proton transfer mechanism of 4-dimethylaminoflavonol chemosensor.JOURNAL OF THE CHINESE CHEMICAL SOCIETY,66(1),49-55.
MLA Lv, Jian,et al."A theoretical study on the excited-state intramolecular proton transfer mechanism of 4-dimethylaminoflavonol chemosensor".JOURNAL OF THE CHINESE CHEMICAL SOCIETY 66.1(2019):49-55.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Lv, Jian]'s Articles
[Yang, Guang]'s Articles
[Jia, Min]'s Articles
Baidu academic
Similar articles in Baidu academic
[Lv, Jian]'s Articles
[Yang, Guang]'s Articles
[Jia, Min]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Lv, Jian]'s Articles
[Yang, Guang]'s Articles
[Jia, Min]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.