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Quantum chemical studies on tautomerism and basicity behavior of some 1,2,4-triazole derivatives
(Scıentıfıc Technıcal Research Councıl Turkey-Tubıtak, 2010)
The acidity constants, relative stabilities, and tautomeric equilibrium constants of some 1,2,4-triazole derivatives were determined using the density functional theory (DFT) with the B3LYP method and 6-311G(d,p) basis ...