Comparative theoretical investigation of the structures, energetics, and stabilities of C7N5H11cages

Carbon-nitrogen cages are the focus of much research due to their potential use as high energy density materials (HEDMs). Several such cage isomers of C7N5H11, created by modifying the most stable N12 cage, were examined by performing theoretical calculations to evaluate their suitability as potential HEDMs. Calculations were carried out with density functional theory and Møller-Plesset perturbation theory (MP2) using the basis sets 6-31+G(d,p) and cc-pvdz. The relative thermodynamic stabilities of the isomers were explored in two ways: (1) the thermodynamic stability of one isomer was compared to that of another isomer based on their relative energies; (2) the kinetic stabilities of the isomers were determined by calculating the corresponding bond-breaking energies.