Molecular design of all nitrogen pentazole‐based high energy density compounds with oxygen balance equal to zero

We designed a new family of pentazole‐based high energy density compounds with oxygen balance equal to zero by introducing ?NH₂, ?NO₂, ?N₃, ?CF₂NF₂, and ?CNO₂]₃, and the properties including density, heats of formation, detonation performances, and impact sensitivity were investigated using density functional theory. The results show that half of these new energetic molecules exhibit higher densities than RDX (1.82 g/cm³), in which H5 gives the highest density of 2.09 g/cm³. Among all the 54 designed molecules, 22 compounds have higher D and P than RDX and eleven compounds have higher D and P than HMX, indicating that designing the pentazole‐based derivatives with oxygen balance equal to zero is a very effective way to obtain potential energetic compounds with outstanding detonation properties. Taking both the detonation performance and stability into consideration, nine compounds may be recognized as potential candidates of high energy density compounds. It is expected that our results will contribute to the theoretical design of new‐generation energetic explosives.