Nitro Derivatives of Parabanic Acid as Potential Explosives: A Theoretical Study



This work deals with certain parabanic acid (PA) derivatives because they possess great calculated density (>1.8 g·cm–3) and high content of nitrogen (26 %). Computed ballistic properties of eight different parabanic acid derivatives are presented. The structures were optimized at the B3LYP/6-31G(d, p) level. The calculated data for PA are found to be compatible with the experimental X-ray data. The detonation performance analyses were done using empirical Kamlet-Jacobs equations. Additionally, detonation products were assigned and power index were calculated. All the compounds considered are powerful candidates for high energy materials.