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

Schoeller W, Rozhenko AJB, Alijah A. Schrock type transition metal complex formation of push-pull substituted phosphanyl-carbenes, a quantum chemical investigation by density-functional methods. JOURNAL OF ORGANOMETALLIC CHEMISTRY. 2001;617-618(1):435-443.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. (C) 2001 Elsevier Science B.V. All rights reserved