Construction of heterocycle-triazolotriazine framework energetic compounds: towards novel high-performance explosives

Abstract

In this paper, three neutral heterocycle-triazolotriazine compounds featuring multiple amino groups and nitro groups were designed and synthesized. Among them, compounds 2 and 6 exhibit high detonation performance (D_v = 8180 m s⁻¹, 8650 m s⁻¹; P = 26.40 GPa, 31.5 GPa), low sensitivities (IS > 40 J, FS > 360 N) and high thermal stabilities (T_d = 319 °C, 320 °C) suggesting their potential as alternatives to the traditional thermal-stable explosive HNS (D_v = 7612 m s⁻¹, P = 24.3 GPa, IS = 5 J, FS = 240 N; T_d = 318 °C). Meanwhile, compound 4 displays excellent properties (D_v = 8810 m s⁻¹, IS = 15 J, FS = 240 N, T_d = 215 °C, ρ = 1.84 g cm⁻³) which is superior to traditional explosive RDX (D_v = 8795 m s⁻¹, IS = 7.5 J, FS = 120 N, T_d = 208 °C, ρ = 1.80 g cm⁻³) making it a promising candidate as a novel secondary explosive. This research not only advances the field of triazolotriazine-based energetic materials but also explores their potential applications as heat-resistant or high-energy explosives.