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 | |
刊名 | journal of computational chemistry
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2011-03-01 | |
卷号 | 32期号:4页码:668-674 |
关键词 | fluorescent chemosensor cyanide time-dependent density functional theory hydrogen bond proton transfer excited-state proton transfer |
ISSN号 | 待补充 |
通讯作者 | 韩克利 |
产权排序 | 1,1 |
中文摘要 | a td-dft study on the cyanide-chemosensing mechanism of 8-formyl-7-hydroxycoumarin |
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 |
学科主题 | 物理化学 |
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 |
收录类别 | SCI |
语种 | 英语 |
WOS记录号 | WOS:000287551100009 |
公开日期 | 2012-07-09 |
内容类型 | 期刊论文 |
源URL | [http://159.226.238.44/handle/321008/115229] ![]() |
专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
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 |
推荐引用方式 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.(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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