Theoretical study of the heats of formation, detonation properties, and bond dissociation energies of substituted bis-1,2,4-triazole compounds

The heats of formation (HOFs), detonation properties, and bond dissociation energies (BDEs) of a series of energetic bis-1,2,4-trizaole compounds with different substituents were studied using density functional theory at the 6–311 + G(2df, 2p) level. The HOF results indicated that the presence of the substituents –NH₂, –NO₂, –NHNO₂, and –N₃ markedly increases the HOFs of bis-1,2,4-trizaole compounds. The calculated detonation velocities and detonation pressures indicated that the presence of the substituents –NH₂, –NO₂, –NHNO₂, –CH(NO₂)₂, and –OH strongly enhances the detonation properties of bis-1,2,4-trizaole compounds. The BDEs results indicated that the presence of the substituents –H, –NH₂, and –OH substituent groups greatly improves the thermal stabilities of bis-1,2,4-trizaole compounds. Based on its detonation properties and BDEs, one of the bis-1,2,4-trizaole compounds (B6) is a potential alternative explosive to 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX).