New potential high energy materials: High-level calculations on the properties of aminonitromethanes

In this study, we explore the possibility that methane substituted with one or two amino and nitro groups might act as high energy materials. G2 and G3 calculations were performed to determine optimized geometries, vibrational frequencies and spectra, enthalpies of formation, and enthalpies of combustion or decomposition of aminonitromethane and diaminodinitromethane.