The HInnF3n+1, HSnnF4n+1, and HSbnF5n+1 (n = 1-3) compounds and their corresponding InnF3n+1(-), SnnF4n+1(-), SbnF5n+1(-) (n = 1-3) anions were investigated by employing the B3LYP, QCISD, and OVGF quantum chemistry methods and the LANL2DZ/6-311++G(d,p) basis sets. Our calculations revealed very strong acidity of all examined neutral compounds and large electronic stabilities (in the range 9.9-13.3 eV) of their corresponding anions. The gas phase acidities (manifested by small Gibbs free energies of deprotonation, ΔGacid) predicted for the HSn3F13 and HSb3F16 (ΔGacid of 243.5 and 230.3 kcal/mol at T = 298.15 K, respectively) suggest that these systems should actually act as even stronger acids than the F(SO3)4H and HSbF6 compounds (recognized thus far as the strongest superacids).

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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.

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We apply the B3LYP and QCISD theoretical methods with the 6-31111G(d,p) basis set and the LANL2DZ effective core potentials to investigate the reaction paths leading to the preparation of

The acidic strength of selected Brønsted/Lewis superacids is evaluated on the basis of theoretical calculations carried out at the QCISD/6-311++G(d,p) level.

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