A TD-DFT study on the cyanide-chemosensing mechanism of 8-formyl-7-hydroxycoumarin

Journal of Computational Chemistry

Volumn 32, Issue 4, 2011, Pages 668-674

  Li, Guang Yue ^a,b   Zhao, Guang Jiu ^a   Han, Ke Li ^a   He, Guo Zhong ^a  

^a DALIAN INSTITUTE OF CHEMICAL PHYSICS   (China)

^b UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

Author keywords

cyanide; excited state proton transfer; fluorescent chemosensor; hydrogen bond; proton transfer; time dependent density functional theory

Indexed keywords

7-HYDROXYCOUMARIN; CHEMOSENSING; CHEMOSENSOR; DFT STUDY; EXCITED ELECTRONIC STATE; EXCITED-STATE PROTON TRANSFER; FLUORESCENT SENSING; FORMYL GROUP; INTRAMOLECULAR HYDROGEN BOND; NUCLEOPHILIC ADDITIONS; SINGLET EXCITED STATE; THEORETICAL STUDY; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

ADDITION REACTIONS; CYANIDES; DENSITY FUNCTIONAL THEORY; ELECTRONIC STATES; FLUORESCENCE; HYDROGEN; HYDROGEN BONDS; PHENOLS; PROTON TRANSFER;

EXCITED STATES;

7-HYDROXYCOUMARIN; CYANIDE; FLUORESCENT DYE; PROTON; UMBELLIFERONE; UMBELLIFERONE DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; HYDROGEN BOND; POLLUTANT; QUANTUM THEORY;

CYANIDES; ENVIRONMENTAL POLLUTANTS; FLUORESCENT DYES; HYDROGEN BONDING; MODELS, MOLECULAR; PROTONS; QUANTUM THEORY; UMBELLIFERONES;

EID: 79251528565     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21651     Document Type: Article

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