On the reaction mechanism of redox transmetallation of elemental Yb with Hg(C6F5)2 and subsequent reactivity of Yb(C6F5)2 with pyrazole: a DFT investigation

Abstract

DFT investigations of the redox transmetallation reaction of the diorganomercurial (Hg(C₆F₅)₂) with Yb metal, yielding Yb(C₆F₅)₂, allowed us to define a very low energy reaction mechanism. This involves formation of a metal–metal bonded, formally Yb^I–Hg^I, intermediate valence complex, (C₆F₅)Yb–Hg(C₆F₅). The subsequent reactivity of the divalent ytterbium complex with pyrazole was also computationally investigated, indicating that σ-bond metathesis occurs at divalent ytterbium.