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学科主题: 物理化学
题名: A TD-DFT Study on the Cyanide-Chemosensing Mechanism of 8-Formyl-7-hydroxycoumarin
作者: Li, Guang-Yue1, 2;  Zhao, Guang-Jiu1;  Han, Ke-Li1;  He, Guo-Zhong1
通讯作者: 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
发表日期: 2011-03-01
DOI: 10.1002/jcc.21651
卷: 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
摘要: A TD-DFT study on the cyanide-chemosensing mechanism of 8-formyl-7-hydroxycoumarin
研究领域[WOS]: Chemistry
英文摘要: 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
关键词[WOS]: INTRAMOLECULAR PROTON-TRANSFER ;  ANION RECOGNITION ;  DENSITY ;  FLUORIDE ;  RECEPTORS ;  EXCHANGE ;  SENSORS ;  SYSTEMS ;  ION
语种: 英语
WOS记录号: WOS:000287551100009
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/115229
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
2.Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China

Recommended Citation:
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.
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