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题名: A DFT/TDDFT Study on Excited State Process of a Novel Probe 4'-Fluoroflavonol
作者: Yang, Dapeng1, 3;  Yang, Guang2;  Zhao, Jinfeng3;  Zheng, Rui1;  Wang, Yusheng1
关键词: TDDFT ;  ESIPT ;  Absorption and fluorescence spectra ;  Potential energy curve
刊名: JOURNAL OF CLUSTER SCIENCE
发表日期: 2017-09-01
DOI: 10.1007/s10876-017-1232-y
卷: 28, 期:5, 页:2449-2460
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Inorganic & Nuclear
研究领域[WOS]: Chemistry
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.
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
语种: 英语
WOS记录号: WOS:000410837600006
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/150154
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.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:
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.
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