Oziminski, Wojciech P. published the artcileDFT studies on tautomerism of C5-substituted 1,2,3-triazoles, Computed Properties of 84406-63-3, the publication is Journal of Molecular Structure (2003), 697-704, database is CAplus.
DFT (B3PW91/6-311++G**), ab initio (HF/6-311++G**), and single point CCSD(T)/6-311++G**//B3PW91/6-311++G** calculations were performed to investigate the stability and tautomerism of the C5-substituted 1,2,3-triazoles. Three different tautomers are possible for the substituted 1,2,3-triazoles: N1-H, N2-H, and N3-H. For all the substituents applied, the most stable is the N2-H tautomer. Out of the two less stable tautomers, N1-H and N3-H, the -F, -CFO, -CH3, -CHO, -Cl, -CN, -CONH2, -NH2, -NO2, and -OH substituents stabilize the N3-H tautomer, whereas only the -BH2, -BF2, and -COOH substituents stabilize the N1-H form. The relative stability of the C5-substituted 1,2,3-triazoles tautomerism is strongly influenced by the possibility for intramol. interactions (both attractive and repulsive) between substituent and protons located either at N1 or N3 atom. For all the mols. studied, the Gibbs free energy at 0 and 298 K was estimated, too.
Journal of Molecular Structure published new progress about 84406-63-3. 84406-63-3 belongs to triazoles, auxiliary class Triazole,Nitro Compound, name is 4-Nitro-2H-1,2,3-triazole, and the molecular formula is C2H2N4O2, Computed Properties of 84406-63-3.
Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics