Mono‐Ortho‐Beryllated Carbodiphosphoranes: Synthesis, Structure, Bonding and Reactivity

Abstract The reaction of organoberyllium compounds with hexaphenylcarbodiphosphorane yields mono‐ ortho ‐beryllated complexes, which feature a double dative Be=C bond. The bonding situation in these compounds together with a simple carbodiphosphorane and an N ‐heterocyclic carbene adduct was analysed with energy decomposition analysis in combination with natural orbital for chemical valence as well as with quantum theory of atoms‐in‐molecules. Furthermore, the driving forces accountable for mono‐ ortho ‐beryllation were elucidated along with the reactivity of the Be=C bond.