Designing and looking for novel low-sensitivity and high-energy cage derivatives based on the skeleton of nonanitro nonaaza pentadecane framework

Abstract

We designed 12 novel cage-shaped high energy density compounds by incorporating –O– moiety and replacing up to two –NO2 groups at the different positions by –NH2 groups into the basic 2, 4, 6, 8, 10, 12, 13, 14, 15-nonanitro-2, 4, 6, 8, 10, 12, 13, 14, 15 nonaazaheptacyclo [5.5.1.13, 11. 15, 9] pentadecane (NNNAHP) skeleton. Their geometrical structures, electronic structures, heats of formation, detonation properties, thermodynamic properties, thermal stability, impact sensitivity, and free spaces were studied by using density functional theory. The favorable substitution position is a very important factor to tune the detonation properties, thermal stability, and impact sensitivity of the designed compounds. The thermal stability of the designed compounds was analyzed based on the bond dissociation energy of the weakest bond among all the bonds in a compound. The impact sensitivity and free spaces of the designed compounds were compared with well-known cage high energy density compound CL-20. Due to large densities, excellent detonation performance, suitable thermal stability, and low sensitivity, 11 compounds were chosen as potential high energy density compounds having huge potential for their synthesis.