Applying the Jellium model to octacarbonyl metal complexes

Abstract

The recently reported octacarbonyl metal complexes M(CO)8 (M = Ca, Sr, Ba) feature interesting bonding structures. In these compounds, the bond order is 7, while accommodating 8 lone pairs of ligands in forming octa-coordinated complexes or ions. Here, by comparing [Ba(CO)8]2− and metal clusters of [BaBe8]2− analogically, we demonstrate that the Jellium model can not only be applied on metal clusters, but is also a useful tool to understand the electronic structures of [M(CO)8]q (M, q = Ca, 2−; Sc, 1−; Ti, 0; V, 1+; Cr, 2+; Ba, 2−). By applying the Jellium model, we find that a 20-e model with the configuration |1S2|1P6|1D10|1F2| is an appropriate description of the valence bonding structures of M(CO)8 species, where each coordinative bond contains 7/8ths of the bonding orbitals and 1/8th non-bonding orbitals.