Computational studies on nitramino derivatives of 1-amino-1,2-azaboriridine as high energetic material

Abstract

In this study, we have applied computational methods to determine the thermodynamic and explosive characteristics of nitramino derivatives of 1-amino-1,2-azaboriridine. Mono-, di- and tri-nitramino derivatives have been designed and considered for detailed study. Structure optimization and frequency calculation of the species have been performed at DFT-B3LYP/6-311++G(d,p) level of theory. The atomization method is employed to calculate the heat of formation (HOF), using electronic energy data calculated at G3 level. Utilizing the WFA program, crystal densities of designed compounds considered during the present study were predicted using the data obtained at B3PW91/6-31G(d,p) level. Results show that the number of nitramino groups influences the heat of formation of the title compounds. The calculated bond dissociation energies suggest that the N–NO₂ bond of the nitramino group is the weakest bond and may be treated as a trigger bond involved in the detonation process. The impact sensitivities (h₅₀) of all the compounds were evaluated and it was found that the designed compound 1-amino-2,3,3-trinitramino-1,2-azaboriridine is highly insensitive towards impact. Theoretical estimate of the condensed phase density of nitramino derivatives was found to be in the range of 1.60–1.80 g cm⁻³. Detonation velocity (D) and the detonation pressure (P) were found to be 8.0–9.0 km s⁻¹ and 26.2–35.2 GPa, respectively. The present investigation reveals that one of the designed compounds 1-amino-2,3,3-trinitramino-1,2-azaboriridine meets the criteria for high energy density materials.