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学科主题物理化学
A TD-DFT Study on the Cyanide-Chemosensing Mechanism of 8-Formyl-7-hydroxycoumarin
Li, Guang-Yue1,2; Zhao, Guang-Jiu1; Han, Ke-Li1; He, Guo-Zhong1; Han KL(韩克利)
关键词Fluorescent Chemosensor Cyanide Time-dependent Density Functional Theory Hydrogen Bond Proton Transfer Excited-state Proton Transfer
刊名JOURNAL OF COMPUTATIONAL CHEMISTRY
2011-03-01
ISSN待补充
DOI10.1002/jcc.21651
32期:4页:668-674
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 PROTON-TRANSFER ; ANION RECOGNITION ; DENSITY ; FLUORIDE ; RECEPTORS ; EXCHANGE ; SENSORS ; SYSTEMS ; ION
英文摘要A TD-DFT study on the cyanide-chemosensing mechanism of 8-formyl-7-hydroxycoumarin; Proton transfer (PT) and excited-state PT process are proposed to account for the fluorescent sensing mechanism of a cyanide chemosensor, 8-formyl-7-hydroxycoumarin. The time-dependent density functional theory method has been applied to investigate the ground and the first singlet excited electronic states of this chemosensor as well as its nucleophilic addition product with cyanide, with a view to monitoring their geometries and spectrophotometrical properties. The present theoretical study indicates that phenol proton of the chemosensor transfers to the formyl group along the intramolecular hydrogen bond in the first singlet excited state. Correspondingly, the nucleophilic addition product undergoes a PT process in the ground state, and shows a similar structure in the first singlet excited state. This could explain the observed strong fluorescence upon the addition of the cyanide anion in the relevant fluorescent sensing mechanism. (C) 2010 Wiley Periodicals, Inc. J Comput Chem 32: 668-674, 2011
语种英语
WOS记录号WOS:000287551100009
引用统计
被引频次:74[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/321008/115229
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1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China
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GB/T 7714
Li, Guang-Yue,Zhao, Guang-Jiu,Han, Ke-Li,et al. A TD-DFT Study on the Cyanide-Chemosensing Mechanism of 8-Formyl-7-hydroxycoumarin[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2011,32(4):668-674.
APA Li, Guang-Yue,Zhao, Guang-Jiu,Han, Ke-Li,He, Guo-Zhong,&韩克利.(2011).A TD-DFT Study on the Cyanide-Chemosensing Mechanism of 8-Formyl-7-hydroxycoumarin.JOURNAL OF COMPUTATIONAL CHEMISTRY,32(4),668-674.
MLA Li, Guang-Yue,et al."A TD-DFT Study on the Cyanide-Chemosensing Mechanism of 8-Formyl-7-hydroxycoumarin".JOURNAL OF COMPUTATIONAL CHEMISTRY 32.4(2011):668-674.
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