Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5416373 | Journal of Molecular Structure: THEOCHEM | 2010 | 7 Pages |
Abstract
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 (â1.60Â kcal/g), density (â1.92Â g/cm3), detonation velocity (â9.30Â km/s), and detonation pressure (â 39Â 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 4,4â²,5,5â²-tetranitro-2,2â²-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.
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Authors
P. Ravi, G.M. Gore, Surya P. Tewari, A.K. Sikder,