Obtaining superior high-density fused-ring energetic materials via the introduction of carbonyl, o -NH 2 -NO 2 and nitroamino groups.

Two carbonyl and o -NH 2 -NO 2 -containing energetic materials and their analogues were effectively designed, synthesized and fully characterized with multinuclear NMR, IR and elemental analyses. Their structures were also further confirmed via X-ray diffraction. Among them, compound 7 exhibits good potential for application as a secondary explosive with extremely high density (2.04 g cm -3 ), good sensitivity (IS > 40 J, FS > 360 N), and excellent calculated detonation performance ( D v = 8943 m s -1 , P = 35.0 GPa). Furthermore, a detailed comparative study based on X-ray diffraction, Hirshfeld surfaces and 2D fingerprint plots among compounds 4, 7 and 9 has demonstrated that the density and detonation performance could be effectively improved via introducing a carbonyl group into fused-ring compounds. More importantly, the sensitivity of the resulting energetic materials did not deteriorate. Obviously, this strategy via introducing carbonyl, o -NH 2 -NO 2 and nitroamino groups into fused-ring energetic compounds will help in the design of next-generation high-energy and insensitive fused-ring energetic materials.