Theoretical investigation on the structures, densities, and detonation properties of polynitrotetraazaoctahydroanthracenes

Abstract

The polynitrotetraazaoctahydroanthracenes were optimized to obtain their molecular geometries and electronic structures at density functional theory-B3LYP/6-31þG(d) level. Detonation velocities (D) and detonation pressures (P) were estimated for this nitramine compounds using Kamlet-Jacobs equations, based on the theoretical densities (q) and heats of formation. It is found that there are good linear relationships between volume, density, detonation velocity, detonation pressure and the number of nitro group. Thermal stability of the compounds was investigated by calculating the bond dissociation energies and energy gap (DE LUMO-HOMO ). The simulation results reveal that molecule H performs similarly to famous explosive RDX. These results provide basic information for molecular design of novel high energetic density compounds.

Comparative theoretical studies of high energetic cyclic nitramines

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Theoretical investigations of pyridine derivatives as potential high energy density materials

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