Theoretical studies on the structures, densities, detonation properties and pyrolysis mechanism of energetic compounds containing pyridine ring

Abstract

Density function theory has been employed to study a series of compounds containing pyridine ring at the B3LYP/6-31G* level. Detonation performance was evaluated by using the Kamlet-Jacobs equations based on the calculated densities and heats of formation. Some compounds have high densities (ca. 1.9 g cm -3 ) and good performance (detonation velocities over 9 km s -1 , detonation pressures about 39 GPa) and may be the potential candidates of high energy density materials. The thermal stability and the pyrolysis mechanism of the title compounds were investigated by the bond dissociation energies and the impact sensitivity predicted. Solvent effect has been investigated and it makes the title compounds more stable in solutions.

Probing the effect of nitro groups in nitramine based energetic molecules: a DFT and charge density study

“…[9][10][11] The most interesting characteristic feature of nitramines is the configuration of the bonds formed by the amine nitrogen atom in the molecule; some of the reported nitramine compounds are RDX, [12] CL-20, [13] HMX, [14] etc., and these are today's well-known explosives. Nitramines are the nitro group substituted ammonia compounds, which are the common substituent in high energy density materials [15][16][17]; in which, the compounds with nitro groups having high energy content can be used as propellants and explosives. Klapötke et al [18] suggested that the good propellant oxidiser should have high positive oxygen balance, which provides excess oxygen, utilise as a fuel for the combustion process, yielding smokeless combustion and less toxic fumes on decomposition.…”