Molecular design and energetic properties of 4H, 8H difurazano [3,4-b; 3′, 4′-e] pyrazine derivatives

Forty-five “4H, 8H difurazano[3,4-b;3′,4′-e] pyrazine (DFP) based energetic derivatives” were designed, and their heat of formation, stability, detonation performance, and impact sensitivity properties were comprehensively studied using density functional theory. The changes in these properties caused by changes in the type and quantity of substituents were analyzed. The results showed that the density range of DFP based energetic derivatives was 1.62–2.02 g/cm, the detonation velocity range was 7.02–9.18 km/s, and the detonation pressure range was 20.99–38.72 GPa. The introduction of –NH₂ and –NHNH₂ groups can effectively reduce the chemical reactivity of the compounds, while the introduction of –NHNH₂ groups can efficiently improve the heat of formation and detonation performance of the compounds and reduce the sensitivity of the derivatives. Compounds B8 (4H, 8H bis ([1,2,5] oxadiazolo) [3,4-b:3′,4′-e] pyrizine-4,8-diyl nitrate), C8 (8-(trinitromethyl)-4H, 8H bis ([1,2,5] oxadiazolo) [3,4-b:3′,4′-e] pyrizin-4-yl nitrate), E4 (N-(8-hydrazine-4H, 8H bis ([1,2,5] oxadiazolo) [3,4-b:3′,4′-e] pyrizin-4-yl) nitrate, E8 (8-(nitroamino)-4H, 8H bis([1,2,5] oxadiazolo) [3,4-b:3′,4′-e] pyrizin-4-yl nitrate) can be used as candidates for high-energy density materials.