Enhancement of Energetic Performance through the Construction of Trinitromethyl Substituted β-Bis(1,2,4-oxadiazole)

Halogen-free substitutions of ammonium perchlorate (AP), which meet the requirements of high density, high performance, and acceptable stability, have been a subject of scientific research for many years. In this work, by regrouping atoms in trinitromethyl substituted bis(1,2,4-oxadiazole), a novel oxidizer, trinitromethyl substituted β-bis(1,2,4-oxadiazole) (3), was designed and synthesized. It possesses an improved density (ρ = 2.002 g cm-3 at 170 K, ρ = 1.942 g cm-3 at 298 K) and thermal stability (Td = 142.8 °C) in comparison to its regioisomer 5,5'-bis(trinitromethyl)-3,3'-bi(1,2,4-oxadiazole) (E). The properties for 3 were studied by both experimental and theoretical methods. The high positive oxygen balance of +7.3% and high specific impulse of 250 s also make compound 3 a promising candidate for an energetic oxidizer.