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



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. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011