Molecular Design and Performance Studies of 4-(1,2,4-Triazole-5-yl) Furazan Derivatives as Promising Energetic Materials

In this paper, eight 4-(1,2,4-triazole-5-yl) furazan (TZFZ) derivatives were designed, and the molecular configurations of TZFZ compounds were optimized by using the B3LYP/6-311+G∗ level. Meanwhile, the detonation performance, density, impact sensitivity, heat of formation and oxygen balance have been investigated. The results clearly and intuitively illustrate that the introduction of -NO2 and coordination oxygen plays a pivotal role in increasing the density and heat of formation. In summary, the properties of these compounds are better than the traditional explosives RDX and TNT, especially the density and detonation pressure. Energetic evaluations showed that compounds B1 (P = 36.73 GPa; D = 8.98 km·s^-1, ρ = 1.88 g·cm^-3) and B7 (P = 38.51 GPa; D = 9.17 km·s^-1, ρ = 1.90 g·cm^-3) could be seen as promising candidates of energetic insensitive compounds with remarkable performance.