A computational study of novel nitratoxycarbon, nitritocarbonyl, and nitrate compounds and their potential as high energy materials

► Cn(CO3N)2n+2 systems investigated with Hartree-Fock and density functional methods. ► Nitritocarbonyl systems were most stable; nitratoxycarbon systems were least stable. ► Molecules may be of interest as potential high-energy materials.