Abstract
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).
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Bao, F., Zhang, G., Jin, S. et al. Theoretical study of the heats of formation, detonation properties, and bond dissociation energies of substituted bis-1,2,4-triazole compounds. J Mol Model 24, 85 (2018). https://doi.org/10.1007/s00894-018-3626-7
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DOI: https://doi.org/10.1007/s00894-018-3626-7