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

Abstract

AbstractThe 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 (h50%) 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/cm3), extraordinary Q (1702–1933 cal/g), outstanding D (9.15–9.74 km/s), impressive P (38.31–43.67 GPa), and acceptable sensitivity.