Bonding of Electron Deficient Thallium-Metal Cluster Compound

摘要

Molecular orbital calculations at the extended Huckel level have been carried out for an electron deficient cluster, Tl3(FeL3)2(FeL4)3-3, where L=CO or H-. The LUMO, 2a2", is destabilized by the secondary interaction of the LUMO with 1a2" on (FeL3)2 fragment. This is one of six skeletal bonding orbitals which are associated with Tl-FeL3 bonds. Overlap population analysis has been applied to account for two kinds of Tl-Fe bonds. Replacement of the terminal C3v, FeL4, by the C2v, FeL4 units in cluster results in slight energy stabilization of the cluster.