Computational study of azole salts as high-energy materials

Abstract

The crystal densities, heats of formation (HOFs), detonation properties, and impact sensitivities of a series of azole salts were investigated by the density functional theory and volume-based thermodynamics calculations. The HOFs of cations and anions and lattice energies were obtained based on the Born–Haber energy cycles. The detonation parameters (Q, D, and P) of 18 energetic salts have been calculated by the Kamlet–Jacobs equations with the calculated density and HOFs. The outcomes reflected that the hydroxylammonium cation has greater impact on the density and detonation properties of the azole salts than the hydrazine cation. Among all of the series salts under investigation, 2-amino-3-nitroamino-4,5-dinitropyrazole and 3-nitroamino-4,5-dinitropyrazole anions have greater HOFs and better detonation performances than other anions. In summary, the incorporations of all the cations studied here with the 2-amino-3-nitroamino-4,5-dinitropyrazole or 3-nitroamino-4,5-dinitropyrazole anions can be considered as potential high-energy salts.