Theoretical Study of Alkylation of 4-amino-1,2,4-Triazol in Presence of Aluminium Chloride

Abstract

The theoretical study of alkylation of 4-amino-1,2,4-triazol (C2N4H4) in the presence of aluminum chloride (AlCl3) was carried out by quantum chemical methods HF and DFT, in Lanl2Dz basis set. The results show that N-alkyl product is favorable thermodynamically. And the aluminum chloride decreases the activation energy.