Abstract
Nitrogen-rich ring CxNy molecules, new types of potential energetic molecules, were investigated in the computational study reported here. The energetic properties, detonation performance, and stability of four CxNy cages designed based on the most stable N12 cage were researched comparison with hexaazaisowurtzitane and cubane. 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 stabilities were explored in two ways: (1) the relative stability of one to another based on their own structural features; (2) the thermal stabilities determined by calculating the corresponding bond-breaking energies. Their comparable performance with hexaazaisowurtzitane and cubane highlights the potential applications of these cages as energetic materials and also supports that replacement of nitrogen atoms in all-nitrogen molecules with carbon atom or by oxygen atoms is a good strategy.
Published Version
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