Krygowski, Tadeusz M. published the artcileSigma- and pi-electron structure of aza-azoles, Category: triazoles, the publication is Journal of Molecular Modeling (2011), 17(6), 1427-1433, database is CAplus and MEDLINE.
The reasons behind changes of aromaticity in 10 unsubstituted aza-azoles were analyzed by employing the natural bond orbital (NBO) approach at the MP2/6-311+G(d,p) level of theory. Sum of occupations of pz orbitals at atoms in the ring correlates well with the magnetism based aromaticity index NICS as well as with the number of nitrogen atoms in the ring. Changes of NICS depend strongly in a linear way on the number of NN bonds. Classification of azoles based on the number of pyridine-type nitrogen atoms vicinal to NH is supported by plotting the relative occupation of π orbitals (πocc) against the relative occupation of σ orbitals (σocc) for all individual atoms in rings.
Journal of Molecular Modeling 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, Category: triazoles.
Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics