Constructing high-performance and insensitive energetic salts through increased hydrogen bonds†

Abstract

One of the key challenges in developing high-energy-density materials (HEDMs) is striking a balance between high energy density and low sensitivity. To address this pivotal problem, a novel series of energetic salts (2-8) derived from the cationic 3-amino-6-aminomethyl-1,2,4-triazin-5(4H)-one were successfully synthesized. Comprehensive experimental and theoretical analyses reveal that the majority of these salts exhibit significantly enhanced physicochemical properties, including exceptional thermal stability (Td ≥ 185 ℃), optimal experimental density (ρ ≥ 1.68 g cm-3), reasonable mechanical sensitivity (IS ≥ 16 J, FS ≥ 240 N), and superior detonation performance (Dv ≥ 7364 m s-1, P ≥ 20.2 GPa). Significantly, compounds 5(Dv = 9161 m s-1, P = 35.7 GPa, IS = 16 J) demonstrate superior detonation characteristics alongside favorable mechanical sensitivity when compared to conventional 1,3,5-trinitrohydro-1,3,3,5-triazine (RDX: Dv = 9014 m s-1, P = 32.9 GPa, IS = 7.4 J), achieving an optimal balance between energy output and safety parameters. Furthermore, systematic investigations into the crystal structures and non-covalent interactions of compounds 2 - 4 have elucidated the underlying structure-property relationships, providing crucial molecular-level insights for the rational design of HEDMs