New potential high energy density compounds: Oxadiaziridine derivatives

The -CN, -N₃, -NF₂, -NH₂, -NHNO₂, -NO₂, and -ONO₂ derivatives of oxadiaziridine were studied using B3LYP/6-311G** level of density functional theory. The gas phase heats of formation of oxadiaziridine derivatives were calculated by isodesmic reaction. All these compounds have high and positive heats of formation due to strain energies of small ring. Detonation properties were calculated via Kamlet-Jacobes equations and specific impulse. The effects of substituent groups on detonation performance were discussed. The impact sensitivity was estimated according to the “available free space per molecule in unit cell” and “energy gaps” methods. The similar conclusions were given by two different methods. The effects of substituents on impact sensitivity were discussed. According to the given estimations of detonation performance and sensitivity, some oxadiaziridine derivatives may be considered promising high energies materials.