Structure and Decomposition Energies of High-Energy Open-Chain Carbon−Nitrogen Compounds N_<i>x</i>C₂

Molecules and ions consisting entirely or predominantly of nitrogen are of interest because of their energy release properties. Such molecules can decompose into N2, a process that is very exothermic. Following a study predicting the stability properties of isomers of open-chain N4C2, the current study involves calculations on a series of open-chain carbon−nitrogen molecules. Molecules with the general formulas NxC2 are studied to determine their structure and bonding, as well as their energy release capabilities. Theoretical calculations are carried out on this series of molecules to determine geometries and heats of formation. The MP2 method is used for geometry optimizations and vibrational frequencies, with single energies calculated with coupled-cluster theory (CCSD(T)). Energetic and structural trends are calculated and discussed.