The design and synthesis of new advanced energetic materials based on pyrazole-triazole backbones

A series of derivatives of the nitropyrazole-triazole backbone were designed through units' screening of 219 N-heterocycle compounds and were synthesized. Among them, the thermal stability of DNPAT (T-dec = 314 degrees C) is close to that of traditional heat-resistant explosive HNS (318 degrees C) while the detonation performance and sensitivity (D = 8889 m s(-1); IS = 18 J) are better than those of HNS (D = 7612 m s(-1); IS = 5 J) and traditional high-energy explosive RDX (D = 8795 m s(-1); IS = 7.4 J), which is rarely reported in heat-resistant explosives. Moreover, compounds 4 and 6 show excellent performances (IS > 15 J, D > 9090 m s(-1), P > 37.0 GPa), illustrating that compounds 4 and 6 may be used as secondary explosives. All these results enrich prospects for the development of energetic materials.

Automated summary

A series of derivatives of the nitropyrazole-triazole backbone were designed and synthesized through units' screening of 219 N-heterocycle compounds. Among them, DNPAT showed thermal stability close to that of traditional heat-resistant explosive HNS, while its detonation performance and sensitivity were better than those of HNS and traditional high-energy explosive RDX. Compounds 4 and 6 exhibited excellent performances and could potentially be used as secondary explosives. These results enrich prospects for the development of energetic materials.