Redox‐chemistry of Pyramidanes: A DFT Study

Abstract

AbstractBased on previous experimental findings, a DFT study on the redox‐induced rearrangement of a series of germa‐, phospha‐ and borapyramidanes is presented. Upon stepwise two‐electron reduction, these 5‐vertex nido‐clusters are predicted to form their respective monocyclic derivatives (germole diides, (tri)phospholides and borole diides) which are formally related to the cyclopentadienide anion. Hence, it is likely that these rearrangements are a common reactivity of pyramidanes. Based on the calculations, the oxidation of these monocyclic derivatives is expected to result in the formation of meta‐stable dimers for germanium and phosphorus species, and monomeric borole derivatives for boron species. Consequently, investigating the redox chemistry of pyramidanes presents an exciting opportunity to discover new and unique main‐group species.