Theoretical investigations on novel energetic salts composed of 4-nitro-7-(4-nitro-1,2,3-triazol-1-olate)-furazano[3,4-d]pyridazine-based anions and ammonium-based cations

Abstract Based on density functional theory and volume-based thermodynamics methods, the crystal densities ( ρ ), heats of formation (HOFs), detonation performance, specific impulse ( I sp ), impact sensitivities ( H 50 ) and Gibbs free energies of formation of eight series novel energetic salts composed of 4-nitro-7-(4-nitro-1,2,3-triazol-1-olate)-furazano[3,4- d ]pyridazine-based anions and ammonium-based cations were studied. Results show that all title salts possess high ρ and positive HOFs. Therein, ammonium and hydroxylammonium salts exhibit the highest ρ and detonation performance in each series and several even surpass those of HMX and RDX. For guanidinium-based salts in every series, when the number of NH 2 group in cations increases, the HOFs, I sp and H 50 of corresponding salts improve, but their ρ values decrease. Consequently, detonation performance of guanidinium-based salts are close to each other (H series are similar to RDX). Otherwise, introducing N → O oxidation bond to anions is an effective method to improve ρ , detonation performance and I sp of the corresponding salts compared A with B-H series, but it decreases H 50 . However, all guanidinium-based salts show lower impact sensitivities than RDX and HMX. Meanwhile, the position of N → O oxidation bond also has an effect on these properties.