Crystal structures, infrared spectra, thermal stabilities and burning properties of RDX derivatives: A computational study

Three no-chlorine and oxygen rich RDX derivatives were designed through introducing CO groups into 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX). Density functional theory (DFT) was used to predict the optimized geometries, electronic structures, densities, infrared (IR) spectra and burning rates. The crystal structures were obtained by molecular packing calculations. The simulation results reveal that 1,3,5-trinitro-1,3,5-triazinane-2,4-dione and 1,3,5-trinitro-1,3,5-triazinane-2,4,6-trione exhibit better burning properties than ammonium dinitramide (ADN). Stabilities of RDX derivatives have been predicted by evaluating the bond dissociation energy (BDE), which is shown that NNO2 bond is the trigger bond during thermolysis. These results provide basic information for molecular design of novel high energetic oxidants.