DFT studies on tautomerism of C5-substituted 1,2,3-triazoles

Journal of Molecular Structure

Volumn 651-653, Issue , 2003, Pages 697-704

  Ozimiński, Wojciech P ^a   Dobrowolski, Jan Cz ^a,b   Mazurek, Aleksander P ^a  

^a NATIONAL MEDICINES INSTITUTE   (Poland)

^b INDUSTRIAL CHEMISTRY RESEARCH INSTITUTE   (Poland)

Author keywords

1,2,3 triazole; CCSD(T); DFT; Gibbs free energy; Substitution effect; Tautomerism

Indexed keywords

1,2,3 TRIAZOLE DERIVATIVE; CARBON; HYDROGEN; NITROGEN; OXYGEN;

AB INITIO CALCULATION; CONFERENCE PAPER; DENSITY FUNCTIONAL THEORY; ENERGY; MOLECULAR INTERACTION; PROTON TRANSPORT; THEORY;

EID: 0038408541     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-2860(03)00120-0     Document Type: Conference Paper

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