Theoretical studies on new family of bridged difurazan derivatives with excellent heat of formation

The optimized structure, HOMO-LUMO orbital, molecular surface electrostatic potential (ESP), and thermal stability (BDE) of 30 bridged bifurazan derivatives (BDFD) were investigated by B3LYP/6–311+G* method. And we also evaluated some energy parameters including heat of formation (HOF), density (ρ), detonation velocity (D), detonation pressure (P), and impact sensitivity (h_50%) in detail. In terms of the compounds in this series: Coordination oxygen is beneficial for obtaining good density and oxygen balance. Substituent -C(NO₂)₃ can improve the density, HOF, and detonation properties. Both the bridge group -N═N- and the substitution group -NHNO₂ can promote HOF well. While -NH- has a negative effect on HOF and detonation performance. A4, B1, B2, B4, C4, D4, F4, H1, and H2 were eventually screened out as promising nitrogen-rich high-energy compounds because of their good positive heat of formation HOF (687–1,410 kJ/mol), excellent ρ (1.89–1.93 g/cm^3), extraordinary Q (1702–1933 cal/g), outstanding D (9.15–9.74 km/s), impressive P (38.31–43.67 GPa), and acceptable sensitivity.