MOLECULAR-ORBITAL STUDY OF OLEFIN HOMOLOGATION BY BIMETALLIC COMPLEXES .2. THE ELIMINATION STEP

The formation of propene from a diferracyclopentane is studied on the basis of molecular orbital arguments founded on extended Hückel theory calculations. Several reaction paths are compared. If the CO dissociation is easy, this path followed by a β-hydride elimination to give the dinuclear hydrido-alkyl complex Fe(C- O)3HFe(C0)4(C3H5) is preferred. As the dinuclear elimination is difficult, the products are more easily obtained by a mononuclear elimination from a cis hydrido-alkyl complex. The latter complex comes from a fluxional migration of the hydride. If CO loss is difficult, the formation of cyclopropane can compete with that of propene. © 1990, American Chemical Society. All rights reserved.