Molecular design and theoretical study on novel high-nitrogen energetic azido compounds

Seven high-nitrogen energetic compounds were devised: C(N₃)₄, B(N₃)₃, N(N₃)₃; CC(N₃)₄, BN(N₃)₄, NN(N₃)₄ and CC(N₃)₆, which are structurally similar to CH₄, BH₃, NH₃ and C₂H₄. The molecular geometries, IR spectra, bond order and frontier orbital energies of these compounds were obtained at B3PW91/6-311+G(d) level of theory. The calculated results show that they were stable on the related potential energy surface. The theoretical spectrum agreed well with the experimental value. According to the results of bond orders, we could predict that the possible primary decomposition reactions of the title compounds may be the elimination of azido group or the center bond breaking. The heat of formation, density and detonation performance of the above compounds were obtained. These results indicate that almost all titled compounds have potential applications in the field of high energy density materials.