Davarski, K. A. published the artcileQuantum chemical study of the tautomerism, geometry, and electronic structure of 1,2,3- and 1,2,4-triazoles, HPLC of Formula: 63598-71-0, the publication is Chemistry of Heterocyclic Compounds (New York)(Translation of Khimiya Geterotsiklicheskikh Soedinenii) (1998), 34(5), 568-574, database is CAplus.
A systematic study was carried out on the tautomerism and geometry of 1,2,3- and 1,2,4-triazoles using the semiempirical AM1, PM3, MNDO, and Mindo/3 methods and nonempirical quantum chem. methods taking account of electronic correlation (MP2). The semiempirical methods were found to give incorrect results for the tautomerism of these triazoles, while the nonempirical methods correctly give the energy relationships and show enhanced stability for 2H-1,2,3- and 1H-1,2,4-triazoles attributed to the interaction of the unpaired electron pairs of the adjacent nitrogen atoms. Optimization of the geometry of 2H-1,2,3-triazole by the nonempirical methods showed that bases such as 6-21G and more expanded bases must be used and that electronic correlation should be taken into account. The use of updated calculation methods in the case of 1H-1,2,4-triazole did not give improved results.
Chemistry of Heterocyclic Compounds (New York)(Translation of Khimiya Geterotsiklicheskikh Soedinenii) 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