Screening of anions and cations from 140 energetic salts by theoretical calculations of explosive properties

<?A3B2 tlb=1.38h?>In order to find the optimal anions and cations for designing energetic salts with excellent detonation properties, the properties of 140 salts formed from the anions (<bold>A</bold>–<bold>G</bold>) of 3,3′-dinitroamino-4,4′-azoxyfurazan (DAAF) derivatives substituted with the <sc>—NH₂, </sc>—N₃ or —NO₂ group and the cations (<bold>1</bold>–<bold>20</bold>) of guanidine, triazole, or tetrazole derivatives were investigated by means of density-functional theory. The predicted densities, heats of formation, detonation velocities (<italic>D</italic>), and detonation pressures (<italic>P</italic>) of 140 salts were 11.72 to <sc>2.06 g</sc>·cm⁻³, 570.2 to 2333.4 kJ·mol⁻¹, 8.29 to 10.02 km·s⁻¹ and 30.16 to 47.57 GPa, respectively. Most of the salts had better detonation properties than the widely used hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX). Salts containing —NO₂ group anions (<bold>C</bold> and <bold>F</bold>) have better detonation properties (<italic>D </italic>is 8.88 to 10.02 km·s⁻¹ and <italic>P </italic>is 35.75 to 47.75 GPa) than other salts. Salts containing the cations NH₄⁺ (<bold>1</bold>), NH₃OH⁺ (<bold>2</bold>) and CH₂N₄NO₂⁺ (<bold>20</bold>) had good detonation properties (<italic>D </italic>is 9.38 to 10.02 km·s⁻¹ and <italic>P </italic>is 40.72 to 47.75 GPa). Depending on the detonation properties, anions (<bold>C</bold> and <bold>F</bold>) and cations (<bold>1</bold>, <bold>2</bold> and <bold>20</bold>) are the recommended ions for the generation of energetic salts.