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After 20 Years, Theoretical Evidence that “AuF₇“ is Actually AuF₅·F₂

Daniel Himmel, Sebastian Riedel— 2007

Quantum chemical calculations at DFT (BP86, B3LYP, BHLYP), MP2, CCSD, and CCSD(T) levels have been carried out on various fluoro complexes of gold in oxidation states +V through +VII, to evaluate the previously claimed existence of AuF₇. The calculations indicate clearly that elimination of F₂ from AuF₇ is a strongly exothermic reaction, with a low activation barrier. This is inconsistent with the reported stability of AuF7 up to room temperature. A reported experimental vibrational frequency at 734 cm⁻¹ for AuF₇ could not be verified computationally. It is concluded that the reported observation of AuF₇ was probably erroneous. As the calculations indicate also an extremely large electron affinity and little stability for AuF₅, Au⁺V remains the highest well-established gold oxidation state.

TitelAfter 20 Years, Theoretical Evidence that “AuF₇“ is Actually AuF₅·F₂
VerfasserDaniel Himmel, Sebastian Riedel
Erschienen inInorg. Chem. 2007, 46, 5338 - 5342.