Computational Studies on Nitro, Nitramino, and Dinitramino Derivatives of 1‐Aminoazadiboridine as High Energetic Material

Abstract

AbstractComputational studies were performed to determine the thermodynamic and explosive characteristics of high energy materials formed by placing explosophores such as nitro (−NO2), nitramino (−NHNO2), and dinitramino (−N(NO2)2) groups on 1‐aminoazadiboridine. G3 level calculations were made to determine the gas phase heat of formation of the designed species. In addition to the above, condensed phase heat of formation was also determined by evaluating the sublimation enthalpy. Crystal densities of title compounds were predicted with the help of a wave function analysis (WFA) program and were found to be in the range of 1.55–1.83 g cm−3. Bond dissociation energies of various possible bond rupture routes of the designed molecules were calculated at DFT‐B3LYP/6‐311G(d,p) level and attempt was made to identify the trigger linkage. Impact sensitivity was evaluated theoretically by employing a method based on statistical parameters determined from electrostatic potential data. Results show that the designed molecules are highly energetic and their corresponding detonation properties place them in the category of safe and high performance explosive materials.