DFT studies on tautomerism of C5-substituted 1,2,4-triazoles

Journal of Molecular Structure: THEOCHEM

Volumn 680, Issue 1-3, 2004, Pages 107-115

  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

1,2,4 Triazole; CCSD(T); DFT; Gibbs free energy; Substituent effect; Tautomerism

Indexed keywords

AMIDE; ANION; CARBON; CATION; CHLORINE; FLUORINE; HYDROGEN; HYDROXIDE; TRIAZOLE DERIVATIVE;

ARTICLE; CALCULATION; CHEMICAL ANALYSIS; DENSITY FUNCTIONAL THEORY; ELECTRON; ENERGY; MOLECULAR INTERACTION;

EID: 4143087969     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2004.05.005     Document Type: Article

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