Matulis, Vadim E. published the artcileTheoretical study of gas-phase formation enthalpies and isomerism for 4(5)-nitro-1,2,3-triazole and its N-alkyl derivatives and experimental determination of formation enthalpy for 2-methyl-4-nitro-1,2,3-triazole, SDS of cas: 14544-45-7, the publication is Journal of Molecular Structure: THEOCHEM (2008), 854(1-3), 18-25, database is CAplus.
The formation enthalpies of tautomeric forms of 1,2,3-triazole, 4(5)-nitro-1,2,3-triazole and isomeric N-alkyl-4(5)-nitro-1,2,3-triazoles (alkyl = Me, Et, iso-Pr and tert-butyl) have been calculated with the d. functional theory B3LYP method by means of designed isolobal, isodesmic and isomerization reactions. The exptl. ideal-gas formation enthalpy of 2-methyl-4-nitro-1,2,3-triazole has been determined based on the formation enthalpy in the crystalline state and the sublimation enthalpy. The exptl. value of formation enthalpy (228.7 ± 3.5 kJ mol-1) is in good agreement with the one obtained from reaction enthalpy calculations (233.5 kJ mol-1). The relative Gibbs energies for tautomeric forms of 1,2,3-triazole and 4(5)-nitro-1,2,3-triazole and isomeric N-alkyl-4(5)-nitro-1,2,3-triazoles in aqueous solution have also been calculated using the Conductor polarized continuum model (CPCM). The results of the calculations have been discussed concerning the relative stability of the titled compounds
Journal of Molecular Structure: THEOCHEM published new progress about 14544-45-7. 14544-45-7 belongs to triazoles, auxiliary class Triazoles, name is 5-Nitro-1H-1,2,3-triazole, and the molecular formula is C2H2N4O2, SDS of cas: 14544-45-7.
Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics