Balancing Energy and Stability: A Tetracyclic Bis(trinitromethyl)-Functionalized Triazole-Oxadiazole with High Density

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Bis(trinitromethyl)oxadiazole compounds exhibit excellent detonation properties, but their thermal stability is poor, with a thermal decomposition temperature typically below 120 °C. To address this challenge, we designed a triazole linker synthesized via the cyclization of [3,3′-bi(1,2,4-oxadiazole)]-5,5′-dicarbohydrazide with ethyl 3-ethoxy-3-iminopropanoate to prevent direct linkage between the trinitromethyl groups and the 1,2,4-oxadiazole rings and thereby enhance the thermal stability of the compound. Using this strategy, a novel tetracyclic compound, 5,5′-bis(3-(trinitromethyl)-1 H -1,2,4-triazol-5-yl)-3,3′-bi(1,2,4-oxadiazole) ( TNTBO ), was synthesized. TNTBO achieves a high density of 1.94 g cm –3, outstanding detonation performance (9261 m s –1, P = 40.8 GPa) exceeding that of HMX ( D = 9144 m s –1, P = 39.2 GPa), and improved thermal stability with a decomposition temperature of 150 °C. This work presents a promising high-energy-density material and offers an effective molecular design approach for balancing energy output and thermal stability in this field.