Application of computer modeling to surface organometallic chemistry

Abstract

Computer modeling studies of several surface organometallic complexes have been performed. These studies demonstrate the utility of the modeling technique as well as providing insight into the interaction between the surface organometallic species and the support surface. Models for hydroxylated oxide supports for silica, γ-alumina and magnesia are described. The surface structures for MORh(η 3-C 3H 5) 2 (MAl, Si), Mg/[HFeOs 3(CO) 13] −, and (μ-H) (μ-OMM) Os 3(CO) 10 (MAl,Si) are modeled to determine the preferred arrangement of the organometallic species on the hydroxylated support. In the modeling procedures van der Waals interaction energies and non-bonded contacts as a function of orientation of the cluster with respect to the surface are considered. Relaxation of the cluster and Coulombic interaction energies are also considered where appropriate.