Combination of 1,2,4‐Oxadiazole and 1,2,5‐Oxadiazole Moieties for the Generation of High‐Performance Energetic Materials

Salts generated from linked 1,2,4‐oxadiazole/1,2,5‐oxadiazole precursors exhibit good to excellent thermal stability, density, and, in some cases, energetic performance. The design of these compounds was based on the assumption that by the combination of varying oxadiazole rings, it would be possible to profit from the positive aspects of each of the components. All of the new compounds were fully characterized by elemental analysis, IR spectroscopy, 1 H, 13 C, and (in some cases) 15 N NMR spectroscopy, and thermal analysis (DSC). The structures of 2 – 3 and 5 ‐ 1 ⋅5 H 2 O were confirmed by single‐crystal X‐ray analysis. Theoretical performance calculations were carried out by using Gaussian 03 (Revision D.01). Compound 2 ‐ 3 , with its good density (1.85 g cm −3 ), acceptable sensitivity (14 J, 160 N), and superior detonation pressure (37.4 GPa) and velocity (9046 m s −1 ), exhibits performance properties superior to those of 1,3,5‐trinitroperhydro‐1,3,5‐triazine (RDX).