MOLECULAR-ORBITAL ANALYSIS OF THE METAL-METAL INTERACTION IN SOME CARBONYL-BRIDGED BINUCLEAR COMPLEXES

Molecular orbital calculations performed on trans-[C5H5Fe(CO)2]2 and the bridged form of Fe3(CO)12 show that there is apparently no net direct bonding between carbonyl-bridged iron atoms. The metal-metal interaction responsible for the short interatomic distance is better described in terms of multicentered linkages between the metal and the bridging carbonyl ligands. This description is supported by a recent experimental determination of differential electron density. © 1979, American Chemical Society. All rights reserved.