Stability and Dissociation Energies of Open-Chain N4C2

Complex forms of nitrogen are of interest due to their potential as high-energy materials. Many forms of nitrogen, including open-chain and cage molecules, have been studied previously. While many all-nitrogen molecules Nx have been shown to be too unstable for high-energy applications, it has been shown that certain heteroatoms (including carbon) can stabilize a nitrogen structure. A molecule that is not 100% nitrogen will be less energetic, but that energy loss is a tradeoff for the improved stability. In this study, open-chain N4C2 (70% nitrogen by mass) isomers are studied by theoretical calculations to determine isomer stability and dissociation energies. Calculations are carried out with density functional theory (PBE1PBE), perturbation theory (MP2), and coupled-cluster theory (CCSD(T)). Trends in stability of the molecules are calculated and discussed.