DICP OpenIR
Subject Area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)
KeywordFluorescent Chemosensor Cyanide Time-dependent Density Functional Theory Hydrogen Bond Proton Transfer Excited-state Proton Transfer
Source PublicationJOURNAL OF COMPUTATIONAL CHEMISTRY
2011-03-01
ISSN待补充
DOI10.1002/jcc.21651
Volume32Issue:4Pages:668-674
Indexed BySCI
SubtypeArticle
Department11
Funding Project1101
Contribution Rank1,1
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordINTRAMOLECULAR PROTON-TRANSFER ; ANION RECOGNITION ; DENSITY ; FLUORIDE ; RECEPTORS ; EXCHANGE ; SENSORS ; SYSTEMS ; ION
AbstractA 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
Language英语
WOS IDWOS:000287551100009
Citation statistics
Cited Times:85[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/115229
Collection中国科学院大连化学物理研究所
Corresponding AuthorHan KL(韩克利)
Affiliation1.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
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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