Quantum chemical studies on the condensed polynitroazoles

Density functional theory (DFT) calculations at the B3LYP/aug-cc-pVDZ level have been performed on the condensed polynitroazoles based on diazole and triazole skeletons. Energy of explosion (≈1.60 kcal/g), density (≈1.92 g/cm³), detonation velocity (≈9.30 km/s), and detonation pressure (≈ 39 GPa) of model molecules are found to be promising compared to the well known explosives 1,3,5-trinitro-1,3,5-triazinane (RDX), octahydro-1,3,5,7-tetranitro-l,3,5,7-tetraazocane (HMX), and 4,4′,5,5′-tetranitro-2,2′-bi-1H-imidazole (TNBI). Presumably, the relative positions of nitro groups and the nature of azole ring determines the geometry, stability, sensitivity, density and thus detonation performance.