Computational Screening of Nitrogen-Rich Energetic Salts Based on Substituted Triazine

Abstract

In this work, 110 energetic salts were designed and studied for their applications in energetic materials. Density functional theory methods were used to predict the heats of formation (HOFs), electronic structure, and energetic properties of a series of triazine-based ionic and nonionic compounds. It is observed that the −N3 group, triazole, tetrazole, triazine, and tetrazine are effective structural units for increasing the HOFs in the designed compounds. The HOFs of cations and anions and the lattice energies of the salts were calculated separately to obtain the HOFs of the salts based on the Born–Haber cycle. The combination of three cations within the same framework is very useful for improving the HOFs of energetic salts. Similarly, the presence of the −NO2 and −NHNO2 groups in the same structure were found to be helpful in improving densities through strong inter- and intramolecular hydrogen bonding. The detonation velocities and detonation pressures of the salts were predicted by the Kamlet–Jacobs equations using calculated densities and HOFs. The calculated energetic properties indicate that the combination of suitable anion and cation species is useful for modifying detonation properties and oxygen balances (OB). The predicted results reveal that most of the compounds outperform hexahydro-1,3,5-trinitro-1,3,5-triazine and 2,4,6-trinitro-1,3,5-triaminobenzene and may be considered as potential candidates for high-energy materials. These results provide basic information for molecular design of novel high- energy salts.