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 (Isp), impact sensitivities (H50) 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 NH2 group in cations increases, the HOFs, Isp and H50 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 Isp of the corresponding salts compared A with B-H series, but it decreases H50. 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.