Ab initio theoretical study of the interactions between CFCs and CO2

Ab initio calculations were carried out for binary systems of CFCs (CFCl3, CF2Cl2, CF3Cl) with CO2, and 12 stable configurations were obtained with no imaginary frequencies. The interaction energies that reflect the stability of these complexes were calculated at the MP2/aug-cc-pVDZ and MP2/aug-cc-pVTZ levels. The charge transfer was used to analyze the nature of the interaction. The results of theoretical calculations indicate that there is the weak interaction, furthermore, C-Cl⋯O type halogen bonding and C-F⋯O non-covalent bonds are the major interaction forces between CFCs and CO2, which provide some data and information for studying the environment problem.