Ivashkevich, O. A. published the artcileQuantum-chemical investigation of certain physicochemical properties of C-nitro-1,2,3-triazole and N-alkyl-4(5)-nitro-1,2,3-triazoles, Quality Control of 84406-63-3, the publication is Chemistry of Heterocyclic Compounds (New York, NY, United States) (2008), 44(12), 1472-1482, database is CAplus.
Quantum-chem. calculations have been carried out on mol. electrostatic potentials, proton affinity in the gas phase, gas phase basicity, and pK BH+ values in aqueous solution for C-nitro- and N-alkyl-4(5)-nitro-1,2,3-triazoles, and the relative stability of the isomeric N-alkyl-4(5)-nitrotriazoles (alkyl = Me, Et, i-Pr, t-Bu) in the gas phase and in aqueous solution For all the studied substances in the gas phase the 2H-tautomer and the N(2)-isomers were considerably more stable than the corresponding N(1) compounds, and the 3H-tautomer and N(3)-isomer were the least stable. In aqueous solution 1- and 3-isomers had close values of energies, but in the case of C-nitro-1,2,3-triazole the 1H form became even more stable than the 2H-form. It was established which ring nitrogen atoms of 1,2,3-triazoles are protonated in the gas phase and in solution The obtained data correlate well with the results of exptl. investigations on the alkylation of 1,2,3-triazoles in acidic and basic media and of the exptl. investigation on the alkylation of C-nitro-1,2,3-triazoles with di-Et sulfate carried out in the present work.
Chemistry of Heterocyclic Compounds (New York, NY, United States) 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, Quality Control of 84406-63-3.
Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics