Design of High-Performance Polynitro Compounds through C–N/C–C Bridged 1,2,4-Triazole and Tetrazole Biheterocyclic Frameworks

In this study, two series of energetic salts derived from distinct triazole-linked tetrazole systems were designed and synthesized by connecting 1,2,4-triazole and tetrazole groups via C–C or C–N bonds. Their energetic properties─including detonation performance (calculated by EXPLO5 6.05.02 software), sensitivity, and thermal stability─were comprehensively characterized. Physicochemical analysis revealed that the C–C bonded triazole–tetrazole system (compound 5) exhibited optimal detonation performance (Dv = 8725 m s–1, P = 31.7 GPa), comparable to that of RDX. Notably, compound 6 demonstrated the most balanced overall performance, combining suitable detonation performance (Dv = 8556 m s–1, P = 27.9 GPa) with remarkable thermal stability (Td = 203.7 °C) and stable mechanical sensitivities (IS > 40 J, FS > 360 N), surpassing that of ADN. In contrast, the C–N bonded triazole-tetrazole system (compounds 14 and 16) showed comparatively lower detonation performance (Dv = 7707–8396 m s–1, P = 24.2–27.9 GPa), reduced thermal stability (Td = 146.6–182.5 °C), and poorer mechanical sensitivities.