Toward the preparation of the HAuF6, HAu2F11, and HAu3F16 superacids: Theoretical study

Abstract

AbstractWe 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 HAuF6, HAu2F11, and HAu3F16 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 ((AuF6)–, (Au2F11)–, and (Au3F16)–) and their vertical excess electron detachment energies are evaluated and discussed. The suggested route of the HAu2F11 preparation involves the F– attachment to the Au2F10 reactant which results in the formation of the (Au2F11)– anion whose protonation yields the HAu2F11 superacid. The suggested HAuF6 superacid preparation route is based on a qualitatively similar scheme and involves the conversion of the AuF5 reactant into the (AuF6)– anion followed by its protonation. The proposed path for the HAu3F16 superacid preparation involves the attachment of AuF5 to HAu2F11.