Fabian, Walter M. F. published the artcileTautomerism in five-membered nitrogen heterocycles. A test of the reliability of semiempirical (AM1, PM3, MNDO) quantum chemical methods, Related Products of triazoles, the publication is Zeitschrift fuer Naturforschung, A: Physical Sciences (1990), 45(11-12), 1328-34, database is CAplus.
The reliability of three popular semiempirical quantum chem. methods (AM1, PM3, MNDO) for the treatment of tautomeric equilibrium is tested in a series of five-membered nitrogen heterocycles. The known flaw of MNDO to overest. the stability of compounds with two or more adjacent pyridine-like lone pairs is also present in AM1 and to a somewhat lesser extent in PM3. Tautomeric species differing in the number of adjacent pyridine-like lone pairs, thus, cannot be adequately treated by these semiempirical methods. Both AM1 as well as PM3, however, represent major improvements over MNDO in the case of lactam-lactim tautomerism. The stability of N-oxides as compared to N-hydroxy tautomers seems to be overestimated by the PM3 method. All three semiempirical methods yield quite reliable ionization potentials and dipole moments.
Zeitschrift fuer Naturforschung, A: Physical Sciences 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, Related Products of triazoles.
Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics