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

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 r-bond metathesis occurs at divalent ytterbium.