Molecular design and property prediction of high density polynitro[3.3.3]-propellane-derivatized frameworks as potential high explosives

Research in energetic materials is now heavily focused on the design and synthesis of novel insensitive high explosives (IHEs) for specialized applications. As an effective and time-saving tool for screening potential explosive structures, computer simulation has been widely used for the prediction of detonation properties of energetic molecules with relatively high precision. In this work, a series of new polynitrotetraoxopentaaza[3.3.3]-propellane molecules with tricyclic structures were designed. Their properties as potential high explosives including density, heats of formation, detonation properties, impact sensitivity, etc., have been extensively evaluated using volumebased thermodynamic calculations and density functional theory (DFT).These new energetic molecules exhibit high densities of >1.82 g cm^-3, in which 1 gives the highest density of 2.04 g cm^-3. Moreover, most new materials show good detonation properties and acceptable impact sensitivities, in which 5 displays much higher detonation velocity (9482 m s^-1) and pressure (43.9 GPa) than HMX and has a h₅₀ value of 11 cm. These results are expected to facilitate the experimental synthesis of newgeneration nitramine-based high explosives.