Computational Studies of Energetic Property Peculiarities in Trinitrophenyl-Substituted Nitramines

This research was performed using Becke’s three-parameter hybrid functional approach with non-local correlation provided by Lee, Yang, and Parr the cc-pVTZ basis set. The geometry, total energy, heat of formation most stable conformers nitramines under study were obtained to obtain density, resistance shock stimuli, detonation pressure, velocity materials study. results allow us predict new multipurpose energetic a good balance between energy stability. Our findings show that N-(2-nitroethyl)-N-(2,4,6-trinitrophenyl)nitramine, N-(2,4,6-trinitrophenyl)-N-[(3,4,5-trinitro-1H-pyrazol-1-yl)methyl]nitramine, N-(2,2-dinitroethyl)-N-(2,4,6-trinitrophenyl)nitramine, N-(2,2,2-trinitroethyl)-N-(2,4,6-trinitrophenyl)nitramine, N-(trinitromethyl)-N-(2,4,6-trinitrophenyl)nitramine possess better explosive properties greater stability compared tetryl, although they remain sensitive stimuli. Referring obtained, we recommend tetryl analogs containing dinitroethyl, trinitroethyl, trinitromethyl substituents for practical usage.