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Quantum chemical studies on tautomerism and basicity behavior of some 1,2,4-triazole derivatives
tautomerism acidity constant nucleophilicity
2010/12/29
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...
Quantum chemical studies on tautomerism and basicity behavior of some 1,2,4-triazole derivatives
1,2,4-Triazole proton affinity tautomerism acidity constant nucleophilicity
2010/12/20
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...
A Quantum-Chemical Investigation on 5,5'-BI(1H-1.2,4-Triazole))
Quantum-Chemical Investigation 5,5'-BI(1H-1.2,4-Triazole))
2010/8/15
The conformational analysis of flexible 5,5'-bi(1H-1,2,4-triazole) molecule containing various reaction centers has been performed by the semiempirical methods MNDO,AM1 and PM3, and the internal rotat...