An ab Initio Study on (C₅H₅V)₂C₈H₈

The bonding in the organometallic compound μ-(η5 : η5-cyclooctatetraene)bis[(η2-cydopentadieny]) vanadium] involves a complex mixture of metal-metal and metal-ligand contributions. Although there is a direct V-V 3d interaction, it is not as strong as a double bond with some triple bond character as has been suggested based upon experiment. The balance between metal-metal and metal-ligand bonding results in the appearance of a low-lying triplet state which retains the V-V 3d bonding. A small singlet-triplet separation is consistent with the change in magnetic properties with temperature. © 1987, American Chemical Society. All rights reserved.