Salt Formation of the Alliance of Triazole and Oxadiazole Towards Balanced Energy and Safety

Balancing the energy and stability of energetic materials is a challenging task in their development. Salt formation is a promising strategy for seeking high-energy, low-sensitivity materials. In this study, the modification of anions facilitates the enhancement of density and oxygen balance in amino-functionalized N-heterocycle systems. The results of single-crystal X-ray diffraction and theoretical analysis suggest that DATOP possesses intense hydrogen bonding networks in its crystal structure. The ideal structure of DATOP (ρ = 1.954 g·cm^-3, D = 8624 m·s^-1, P = 34.4 GPa) gives rise to higher detonation properties compared to DATOC (ρ = 1.717 g·cm^-3, D = 5984 m·s^-1, P = 12.4 GPa). In particular, the thermal stability of DATOP (T_d = 273 °C) is superior to DATOC (T_d = 154 °C). DATOP also maintains comparable mechanical sensitivities to DATOC. These fascinating results reveal that the strategy of salt formation shows excellent potential for balancing energy and stability in energetic materials.