Oxidizing CO2 with superhalogens

Abstract

The possibility of oxidizing carbon dioxide molecule using the series of Sb_nF_5n+1 (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 Sb₃F₁₆ species was found to be capable of forming a stable and strongly bound ionic Sb₃F₁₆⁻/CO₂⁺ compound when combined with the CO₂ molecule, whereas the remaining SbF₆ and Sb₂F₁₁ species were predicted to form only weakly bound complexes. The conclusions concerning the ionic character of the Sb₃F₁₆⁻/CO₂⁺ 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.