Schrock type transition metal complex formation of push–pull substituted phosphanyl-carbenes, a quantum chemical investigation by density-functional methods

Abstract

The formation of coordination compounds of phosphanyl carbenes with a transition metal in a high oxidation state (Schrock type) is evaluated by density functional theory. In the Schrock type carbene complexes the transition metalcarbon bond possesses a multiple bond character. If one of the ligands at the carbene center possesses a leaving ability, e.g. as the diaminophosphenium unit, a facile distortion to a new type of an anionic metallaalkylidene donor-acceptor complex with a diaminophosphenium cation is predicted.