Abstract
Cage compounds are potential kinetic rocks and thermodynamic powerhouses. Their strain energy plays a crucial role. Hence, adamantane, cubane, homocubanes, and bishomocubane skeletons have become prominent recently. However, research on the design and development of azahomocubane-based energetic materials has yet to be explored. The aim of the present work is to illustrate the potential of azahomocubanes as next-generation propellants, explosives and oxidizers. The energetic potential of any new materials was determined using B3LYP/6-31+G**, G2, and MP2/6-311++G** levels at the Gaussian 03 suite of programs. The new azahomocubanes possess a density range of 1.33 g cm −3 to 2.14 g cm −3 . Most of the azahomocubanes have significantly elevated high-positive heats of formation ( to 728.41 kJ mol −1 ). Compounds AHC-12–19 have superior potentials as solid propellants in rocket propulsion. Additionally, this study reveals that compounds AHC-20 and AHC-21 could be highly effective primary explosives (AHC-20, P = 44.46 GPa, D = 9706 m s −1 ; AHC-21, P = 45.64 GPa, D = 9708 m s −1 ) exceeding the performance of RDX, HMX and comparable to that of ONC and CL-20. Our finding suggests that azahomocubanes have great potential in the field of energetic materials.