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This study was aimed to determine the sites of protonation of the molecule during the hydrochlorination of 3-amino-2H-1,2,4-triazole. The catalytic reaction was carried out on the site MoS 3 H 2 + and on the site ZnCl 2 . On both catalysts, the reaction led to a selective protonation of the molecule on the same atom of nitrogen of the cycle. But the reaction is endothermic and exothermic on the MoS 3 H 3 + and ZnCl 2 catalytic sites, respectively. The calculation method used is Hartree-Fock (HF) in the lanl2dz basis set.

Theoretical approach of the catalytic hydrochlorination of the 3-amino-2H-1,2,4-triazole