Theoretical Investigation on Selected 3-Amino-5-[(2,4,6-trinitrophenyl)amino]-1H-1,2,4-triazole Salts with Energetic Anions: A Perspective

The current work is dedicated to the search for new high-energy materials (HEMs) with improved characteristics, which are gained through agglomeration with salts. The research was performed by Becke’s three-parameter hybrid functional approach, with non-local correlation provided by Lee, Yang, and Parr, and the cc-pVTZ basis set. The structure, total energy, and heat of formation, presented as binding energy per atom of the most stable compounds formed due to 3-amino-5-[(2, 4, 6-trinitrophenyl) amino]-1H-1,2,4-triazole (APATO) within selected salts, were obtained to foresee its influence on resistance to shock stimuli, detonation pressure, and velocity of the materials under study. The results obtained allow us to foresee that only agglomeration with precise salts could lead to a significant improvement in the stability of the specific high-energy materials and resistance to shock stimuli. We also show that agglomeration leads to better energetic properties of the above-mentioned compound, although the improvement may be insignificant in some cases.