Computational Exploration of Nitrogen Rich Adamantane Based Derivatives as Explosive Materials

ABSTRACT In this computational study, we designed four nitrogen‐rich adamantane derivatives based carbocyclic cage compounds that serve as versatile platforms for the design and development of explosives with tailored properties. We explore the Incorporation of four different explosophoric groups on the hexaazaadamantane skeleton e.g. ─N(O)─NNO 2 , ─N(O)─NCN, ─N 3 , and ─ONO 2 functionalities, renowned for their high energy content and ability to enhance explosive properties. Theoretically, using DFT, we predict the electronic structure, heat of formation, thermodynamic stability, impact sensitivity, and detonation performance of these azaadamantane derivatives. All the compounds have high density and good detonation properties. The compound M4 exhibits the highest detonation pressure (48.39 GPa), detonation velocity (9.92 km/s), and density (2.12 g/cm 3 ), surpassing conventional explosives like HMX and CL20. Compound M3 shows the highest heat of combustion (1993.84 cal/g), while M1 demonstrates notable brisance (215.39 mm). Moreover, the studied compounds exhibit superior thermal stability and explosive performance compared to CL‐20. The results indicate that these kinds of hexaazaadamantane derivatives might be useful for developing novel energetic compounds with excellent detonation performance and low sensitivity.