A DFT/TDDFT Study on Excited State Process of a Novel Probe 4'-Fluoroflavonol

	A DFT/TDDFT Study on Excited State Process of a Novel Probe 4'-Fluoroflavonol
	Yang, Dapeng 2,3; Yang, Guang 1; Zhao, Jinfeng 3; Zheng, Rui 2; Wang, Yusheng 2
刊名	JOURNAL OF CLUSTER SCIENCE
	2017-09-01
卷号	28 期号:5 页码:2449-2460
关键词	TDDFT ESIPT Absorption and fluorescence spectra Potential energy curve
英文摘要	A 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.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Chemistry, Inorganic & Nuclear
研究领域[WOS]	Chemistry
关键词[WOS]	INTRAMOLECULAR PROTON-TRANSFER ; DENSITY-FUNCTIONAL THEORY ; PHOTOINDUCED ELECTRON-TRANSFER ; HYDROGEN-BONDING INTERACTIONS ; CHARGE-TRANSFER ; TRANSFER MECHANISMS ; COUMARIN 102 ; WATER ; FLUORESCENCE ; SOLVENT
收录类别	SCI
语种	英语
WOS记录号	WOS:000410837600006
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/150154]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	1.Jiaozuo Univ, Dept Basic Sci, Jiaozuo 454000, Peoples R China 2.North China Univ Water Resources & Elect Power, Coll Math & Informat Sci, Zhengzhou 450045, Henan, Peoples R China 3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam Theoret & Computat, Dalian 116023, Peoples R China
推荐引用方式 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.