Oxidizing CO with superhalogens.

The possibility of oxidizing carbon dioxide molecule using the series of SbF (n = 1-3) superhalogen systems was investigated on the basis of quantum chemistry calculations performed using the QCISD and B3LYP methods and the 6-311+G(d)/LANL2DZ basis sets. The SbF species was found to be capable of forming a stable and strongly bound ionic SbF/CO compound when combined with the CO molecule, whereas the remaining SbF and SbF species were predicted to form only weakly bound complexes. The conclusions concerning the ionic character of the SbF/CO resulting compound are supported by the discussion of the binding energy values, charge flow between the interacting fragments, and localization of the unpaired electron spin density.