Formyl azido substituted nitro hexaazaisowurtzitane – synthesis, characterization and energetic properties

Formyl azido substituted nitro hexaazaisowurtzitane derivatives, 2,4,6,8,12-pentanitro-10-formylazido-hexaazaisowurtzitane and 2,6,8,12-tetranitro-4,10-diformylazido-hexaazaisowurtzitane, have been synthesized and well characterized by IR and NMR (1H, 13C) spectroscopy, mass spectroscopy (MS), differential scanning calorimetry (DSC), thermogravimetric analysis (TGA) and single-crystal X-ray diffraction. Their key properties such as melting points and decomposition temperatures, densities, dissociation energy of bonds (BDE), electrostatic potential (ESP), impact sensitivity (IS), detonation pressures (P) and velocities (D) were measured or calculated, which indicated an excellent combination of admirable detonation performance and stability as potential energetic compounds.