Computational study of μ–η6η6-phenyl, η5-cyclopentadienyllanthanum(II) complexes and their relative stability

Lanthanum is able to join in η5 and η6 fashion to cyclopentadienyl and phenyl rings, yielding known organometallic complexes, where the metal manifests oxidation number 2. A theoretical comparison between these types of molecules and the known cyclopentadienyl derivatives with oxidation number 3 indicates that some kind of extra stabilization takes place in the case of the first compounds and this study attempts to find an explanation for this phenomenon. Besides this, we also present an electronic description of both kinds of organolanthanum complexes.

The energy characteristics of the compounds shown in the figure were studied by means homodesmotic and isodesmic reactions as well as the nature of the frontier molecular orbitals. The results allow to establish the strong differences between the bond in each kind of organolanthanum complexes.Figure optionsDownload as PowerPoint slide