High-energy materials based on 1H-tetrazole and furoxan: Molecular design and screening

Forty-eight energetic compounds by incorporating -N₃, -NHNH₂, -C(NO₂)₃, -NO₂, -CH(NO₂)₂, -NHNO₂, -NH₂, and -ONO₂ groups to bridged 1H-tetrazole and furoxan (1,2,5-oxadiazole) framework were designed. Their electronic structures, heats of formation (ΔH_gas^298.15K), detonation properties, molecular stabilities, and electrostatic potential were systematically investigated by density functional theory. The results showed that the introduction of -N=N- and -N=N(O)- bridges can better increase ΔH_gas^298.15K, -CH(NO₂)₂, -C(NO₂)₃, -NO₂, and -ONO₂ groups have the better effect on increasing the density of compounds, -N₃, -NH₂, and -NHNH₂ groups can reduce the sensitivity of compounds, and compounds introduced with -NHNO₂ group have higher detonation performance and ideal sensitivity. Considering the detonation properties, four compounds (E7, G3, G7, and H6) were selected as potential high-energy materials because they have higher detonation properties than CL-20. Compared to the traditional energetic compound RDX, all designed compounds have similar or better oxygen balance, density, and detonation properties. Among them, the maximum detonation velocity, detonation pressure, and density can reach 9.61 km s⁻¹ (G5), 43.41 GPa (I6), and 2.06 g cm⁻³ (G6).