Design and theoretical studies of FOX-7-like novel energetic compounds

FOX-7 represents a class of promising candidates for the replacement of RDX because of its good sensitivity and comparable detonation properties to RDX. The design and synthesis of novel FOX-7 derivatives remains a focus. Herein, ten novel FOX-7-like energetic compounds were designed. The molecular structures, electronic properties, detonation properties and stabilities of the designed compounds were extensively evaluated based on density functional theory. Most of the designed compounds show superior detonation performance to that of FOX-7 or RDX. Compounds 2b (ρ = 1.872 g cm⁻³, D = 9113 m s⁻¹, P = 37.3 GPa) and 2c (ρ = 1.895 g cm⁻³, D = 9054 m s⁻¹, P = 36.7 GPa) are predicted to be the most promising energetic compounds among the designed compounds. The higher nitrogen content in the heterocyclic rings and more nitro groups in the designed molecules are the key factors for their enhanced detonation performance, while their intramolecular or intermolecular hydrogen bonds and better molecular planarity play an important role in stabilizing the structures. These results are expected to facilitate the experimental synthesis of these novel FOX-7-like energetic compounds.