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题名: TD-DFT Study on the Sensing Mechanism of a Fluorescent Chemosensor for Fluoride: Excited-State Proton Transfer
作者: Li, Guang-Yue1;  Zhao, Guang-Jiu1;  Liu, Yu-Hui1;  Han, Ke-Li1;  He, Guo-Zhong1
通讯作者: 韩克利
关键词: fluorescent Chemosensor ;  Time-Dependent density functional theory ;  hydrogen bond ;  sensing mechanism ;  Excited-State proton transfer
刊名: JOURNAL OF COMPUTATIONAL CHEMISTRY
发表日期: 2010-06-01
DOI: 10.1002/jcc.21466
卷: 31, 期:8, 页:1759-1765
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1101
产权排名: 1;1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: An excited-state proton transfer (ESPT) process, induced by both intermolecular and intramolecular hydrogen-bonding interactions, is proposed to account for the fluorescence sensing mechanism of a fluoride chemosensor, phenyl-1H-anthra(1,2-d)imidazole-6,11-dione. The time-dependent density functional theory (TD-DFT) method has been applied to investigate the different electronic states. The present theoretical study of this chemosensor, as well as its anion and fluoride complex, has been conducted with a view to monitoring its structural and photophysical properties. The proton of the chemosensor can shift to fluoride in the ground state but transfers from the proton donor (NH group) to a proton acceptor (neighboring carbonyl group) in the first singlet excited state. This may explain the observed red shifts in the fluorescence spectra in the relevant fluorescent sensing mechanism. (C) 2010 Wiley Periodicals, Inc. J Comput Chem 31: 1759-1765, 2010
关键词[WOS]: INTRAMOLECULAR HYDROGEN-BOND ;  ANION RECOGNITION ;  METAL-COMPLEX ;  AB-INITIO ;  DENSITY ;  RECEPTOR ;  SELECTIVITY ;  ENERGIES ;  EXCHANGE ;  ADENINE
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000277483500022
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/103255
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.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Li, Guang-Yue,Zhao, Guang-Jiu,Liu, Yu-Hui,et al. TD-DFT Study on the Sensing Mechanism of a Fluorescent Chemosensor for Fluoride: Excited-State Proton Transfer[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2010,31(8):1759-1765.
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