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TD-DFT Study on the Sensing Mechanism of a Fluorescent Chemosensor for Fluoride: Excited-State Proton Transfer
Li, Guang-Yue; Zhao, Guang-Jiu; Liu, Yu-Hui; Han, Ke-Li; He, Guo-Zhong; Han KL(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
2010-06-01
DOI10.1002/jcc.21466
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
关键词[WOS]INTRAMOLECULAR HYDROGEN-BOND ; ANION RECOGNITION ; METAL-COMPLEX ; AB-INITIO ; DENSITY ; RECEPTOR ; SELECTIVITY ; ENERGIES ; EXCHANGE ; ADENINE
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
语种英语
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WOS记录号WOS:000277483500022
引用统计
被引频次:133[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/103255
专题中国科学院大连化学物理研究所
通讯作者Han KL(韩克利)
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
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GB/T 7714
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.
APA Li, Guang-Yue,Zhao, Guang-Jiu,Liu, Yu-Hui,Han, Ke-Li,He, Guo-Zhong,&韩克利.(2010).TD-DFT Study on the Sensing Mechanism of a Fluorescent Chemosensor for Fluoride: Excited-State Proton Transfer.JOURNAL OF COMPUTATIONAL CHEMISTRY,31(8),1759-1765.
MLA Li, Guang-Yue,et al."TD-DFT Study on the Sensing Mechanism of a Fluorescent Chemosensor for Fluoride: Excited-State Proton Transfer".JOURNAL OF COMPUTATIONAL CHEMISTRY 31.8(2010):1759-1765.
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