Quantum chemical studies on the structure and detonation properties of the fused polynitrodiazoles: New high energy density molecules

摘要

In this study, we explore the possibility that fused polynitrodiazoles act as high energy density materials. Density functional theory calculations at the B3LYP/aug-cc-pVDZ level were performed to predict the structure, energy of explosion (≈1.68 kcal g~(-1)), density (≈1.98 g cm~(-3)), detonation velocity (≈9.50 km s~(-1)), and detonation pressure (≈41.50 GPa) of model molecules. The predicted properties have been found to be promising compared with 3,4,5-trinitro-1H-pyrazole, 1,3,5-trinitro-1,3,5- triazinane, and octahydro-1,3,5,7-tetranitro-l,3,5,7-tetraazocane. The nature of azoles of the molecule presumably determines the geometry, stability, sensitivity, density, and detonation performance.