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

, Jiao-Jiao Jiang, & Ju Peng
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,...
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