DFT studies on trinitromethyl- or dinitromethyl-modified derivatives of RDX and β-HMX

摘要: Abstract The heats of formation ( HOF s), energetic properties, strain energies, thermal stability, and impact sensitivity for a series trinitromethyl- or dinitromethyl-modified RDX β -HMX derivatives were studied by using density functional theory. It is found that the introduction trinitromethyl group an effective structural unit improving s properties derivatives. However, incorporating dinitromethyl into parent compound not favorable increasing its detonation properties. effects groups on stability are discussed. An analysis bond dissociation energies several relatively weak bonds suggests substitution decreases On whole, C–NO 2 in weakest one cleavage may happen decomposition. increases sensitivities In addition, intensifies central ring title compounds, while coupled to those structures.