Ogretir, Cemil published the artcileQuantum chemical studies on tautomerism and basicity behavior of some 1,2,4-triazole derivatives, HPLC of Formula: 63598-71-0, the publication is Turkish Journal of Chemistry (2010), 34(6), 977-988, database is CAplus.
The acidity constants, relative stabilities, and tautomeric equilibrium constants of some 1,2,4-triazole derivatives were determined using the d. functional theory (DFT) with the B3LYP method and 6-311G(d,p) basis set. The integral equation formalism version of the polarizable continuum model (IEFPCM) was used in the calculations of the aqueous phase. The calculated tautomeric equilibrium and relative stabilities values revealed that the 4H-1,2,4 triazole form for all studied mols. was favored over the 1H-1,2,4 triazole form. Protonation processes indicated the predominance of the 1H-1,2,4 triazole form over the 2H-1,2,4 triazole form. The correlation attempt between the exptl. and the calculated acidity constants, pKa values, revealed that they are quite close to the exptl. values and they correlate well with a regression of around unity (R2 = 1).
Turkish Journal of Chemistry published new progress about 63598-71-0. 63598-71-0 belongs to triazoles, auxiliary class Triazole, name is 4H-1,2,4-Triazole, and the molecular formula is C2H3N3, HPLC of Formula: 63598-71-0.
Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics