Theoretical investigation on physicochemical properties of oxadiazolone‐based energetic materials with different linkages

Abstract As an oxygen‐rich and nitrogen‐rich chemical unit, oxadiazolone is employed to design a series of nitrogen‐rich energetic compounds and their properties, such as frontier molecular orbital, heats of formation, energetic performance, and impact sensitivity, are fully calculated and investigated. The calculated results show that the NN bridge and N 3 are the most beneficial combinations to increase the heats of formation of the designed compounds, while the combination of CH 2 CH 2  bridge and CH(NO 2 ) 2 are on the opposite side. However, the addition of CH 2 NH bridge and C(NO 2 ) 3 is the most beneficial combination to increase the values of D and P . Finally, compounds E8 and F8 are screened as potential high‐energy‐density materials since these compounds possess excellent detonation performance and higher values of impact sensitivity than those of RDX. The distribution of frontier molecular orbital and electrostatic potential on the surface of compounds E8 and F8 are simulated to reveal the relationship between the physicochemical properties and electronic structures.