Thermal stability and detonation character of nitroso-substituted derivatives of cubane

Abstract

ABSTRACT A series of derivatives of nitroso-substituted cubane were designed through the substitution of hydrogen atoms by nitroso groups one by one. The heats of formation (HOFs) were calculated to explore the thermal stability. The bond dissociation energies (BDEs) and the bond orders of the trigger bonds were also investigated to explore the molecular stability kinetically. Furthermore, the steric effect was confirmed as the determinant of molecular stability for title molecules. To explore the detonation properties, the detonation pressure (P), the detonation velocity (D), the heat of detonation (Q), and the specific density (ρ) were calculated by using the empirical Kamlet-Jacobs (K-J) equations. To predict the sensitivity, the characteristic drop height (H 50) is calculated. Based on our calculations, the octanitrosocubane is found with detonation parameters (D = 9.03 km/s, P = 36.96 GPa) better than that of RDX with enough stability.