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).