Toward the preparation of the HAuF 6 , HAu 2 F 11 , and HAu 3 F 16 superacids: Theoretical study

We apply the B3LYP and QCISD theoretical methods with the 6‐311++G(d,p) basis set and the LANL2DZ effective core potentials to investigate the reaction paths leading to the preparation of the HAuF 6 , HAu 2 F 11 , and HAu 3 F 16 superacids. The Gibbs free energies of deprotonation of these systems are calculated to estimate their acid strength. The thermodynamic stability of the corresponding anionic precursors ((AuF 6 ) – , (Au 2 F 11 ) – , and (Au 3 F 16 ) – ) and their vertical excess electron detachment energies are evaluated and discussed. The suggested route of the HAu 2 F 11 preparation involves the F – attachment to the Au 2 F 10 reactant which results in the formation of the (Au 2 F 11 ) – anion whose protonation yields the HAu 2 F 11 superacid. The suggested HAuF 6 superacid preparation route is based on a qualitatively similar scheme and involves the conversion of the AuF 5 reactant into the (AuF 6 ) – anion followed by its protonation. The proposed path for the HAu 3 F 16 superacid preparation involves the attachment of AuF 5 to HAu 2 F 11 .