Density Functional Theory Calculations on Nitrated Boroxines as Possible High Energy-Density Materials

Density functional theory calculations were performed on a series of nitroboroxine molecules (cyclo-[BO]3-[NO2]xH3-x, x = 1 – 3) to determine their thermodynamic properties and assess them as potential high energy materials. Minimum-energy geometries of four boroxine molecules were determined, along with their normal modes of vibration. Analysis of the energies of the molecules and their possible decomposition and combustion products suggests an energy contact comparable to that of TNT