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A DFT/TDDFT Study on Excited State Process of a Novel Probe 4'-Fluoroflavonol
Yang, Dapeng1,3; Yang, Guang2; Zhao, Jinfeng3; Zheng, Rui1; Wang, Yusheng1
KeywordTddft Esipt Absorption And Fluorescence Spectra Potential Energy Curve
Source PublicationJOURNAL OF CLUSTER SCIENCE
2017-09-01
DOI10.1007/s10876-017-1232-y
Volume28Issue:5Pages:2449-2460
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Inorganic & Nuclear
WOS Research AreaChemistry
WOS KeywordINTRAMOLECULAR PROTON-TRANSFER ; DENSITY-FUNCTIONAL THEORY ; PHOTOINDUCED ELECTRON-TRANSFER ; HYDROGEN-BONDING INTERACTIONS ; CHARGE-TRANSFER ; TRANSFER MECHANISMS ; COUMARIN 102 ; WATER ; FLUORESCENCE ; SOLVENT
AbstractA novel fluorescent probe 4'-fluoroflavonol (4F) was reported by Serdiuk et al. (RSC Adv 6:42532, 2016) in a previous paper. Spectroscopic studies on excited-state proton transfer (ESPT) of 4F was mentioned, while the mechanism of ESPT for 4F isdeficiency. In this present work, based on the time dependent density functional theory (TDDFT), we investigated the excited-state intramolecular proton transfer (ESIPT) mechanism of 4F theoretically. The primary bond lengths, bond angles and the infrared (IR) vibrational spectra involved in the formation of hydrogen bonds vertified the intramolecular hydrogen bond was strengthened, which manifests the tendency of excited state proton transfer. According to the results of calculated potential energy curves along O-H coordinate, an about 13.18 kcal/mol barrier has been found in the S-0 state. However, a barrier of 3.29 kcal/mol was found in the S-1 state, which demonstrates that the proton transfer process is more likely to occur in the excited state. In other words, the proton transfer was facilitated by photoexcitation. Particularly, the study about ESIPT mechanism of 4F should be helpful for further understanding property of fisetin.
Language英语
WOS IDWOS:000410837600006
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/150154
Collection中国科学院大连化学物理研究所
Affiliation1.North China Univ Water Resources & Elect Power, Coll Math & Informat Sci, Zhengzhou 450045, Henan, Peoples R China
2.Jiaozuo Univ, Dept Basic Sci, Jiaozuo 454000, 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
Yang, Dapeng,Yang, Guang,Zhao, Jinfeng,et al. A DFT/TDDFT Study on Excited State Process of a Novel Probe 4'-Fluoroflavonol[J]. JOURNAL OF CLUSTER SCIENCE,2017,28(5):2449-2460.
APA Yang, Dapeng,Yang, Guang,Zhao, Jinfeng,Zheng, Rui,&Wang, Yusheng.(2017).A DFT/TDDFT Study on Excited State Process of a Novel Probe 4'-Fluoroflavonol.JOURNAL OF CLUSTER SCIENCE,28(5),2449-2460.
MLA Yang, Dapeng,et al."A DFT/TDDFT Study on Excited State Process of a Novel Probe 4'-Fluoroflavonol".JOURNAL OF CLUSTER SCIENCE 28.5(2017):2449-2460.
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