A TD-DFT Study on the Cyanide-Chemosensing Mechanism of 8-Formyl-7-hydroxycoumarin

	A TD-DFT Study on the Cyanide-Chemosensing Mechanism of 8-Formyl-7-hydroxycoumarin
	Li, Guang-Yue 1,2; Zhao, Guang-Jiu 1; Han, Ke-Li 1; He, Guo-Zhong 1
刊名	journal of computational chemistry
	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.