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.