Molecular orbital calculations for an octahedral cobalt carbonyl cluster complex, Co6(CO)144–

Abstract

Wolfsberg–Helmholtz molecular orbital calculations on an octahedral cluster of cobalt atoms have suggested that the 86 valence electrons in the carbonyl anion Co₆(CO)₁₄^4– are all accommodated in bonding and weakly antibonding molecular orbitals and consequently represent a stable closed-shell electronic configuration. The 11 strongly antibonding skeletal molecular orbitals in such compounds have the same symmetries and approximately the same composition as the antibonding orbitals in B₆H₆^2– and therefore electron counting schemes based on analogies between boranes and metal clusters are shown to have some validity.