Abboud, Jose-Luis M. published the artcileBasicity of N-H- and N-methyl-1,2,3-triazoles in the gas phase, in solution, and in the solid state – an experimental and theoretical study, Safety of 4-Nitro-2H-1,2,3-triazole, the publication is European Journal of Organic Chemistry (2001), 3013-3024, database is CAplus.
The gas-phase and aqueous basicities of six 1,2,3-triazoles have been determined, the former by FT-ICR and the latter by spectrophotometry and 1H NMR. The gas-phase experiments agree very well with the Gibbs free energies calculated at the B3LYP/6-31G* level. In contrast, only semiquant. ascertainments are possible when basicities in the gas phase and in solution are compared. It is possible, with the aid of calculations, to obtain a complete picture of the complex equilibrium involved in C-substituted N-H-1,2,3-triazoles. The crystal structures of 4(5)-phenyl-1,2,3-triazole (4) and 4(5)-nitro-1,2,3-triazole (15) have been determined In the gas phase, 2H tautomers b always predominate, while in aqueous solution, both 1H and 2H tautomers – a and b – are present. Finally, in the solid state, 1,2,3-triazole 1 exists as a 1:1 tautomer mixture , while 4 and 15 exist as single tautomeric structures.
European Journal of Organic Chemistry 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, Safety of 4-Nitro-2H-1,2,3-triazole.
Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics