The nature of superacid electrophilic species in HF/SbF5: a density functional theory study

A density functional theory study at the B3LYP/6-31++ G** +RECP(Sb) level of the HF/SbF5 superacid system is described. The species H(super +1).Sb2F11(super -1), H2F(super +1).Sb2F11(super -1),H3F2(super +1).Sb2F11(super -1), and H4F3(super +1).Sb2F11(super -1) are estimated to correspond to 36.9, 16.8, 36.9, and 9.4%, respectively, of the protonic species present in 1:1 HF/SbF5 solution.