Abstract
The electronic structures of multi-decker transition metal sandwich complexes are discussed according to the structure rules for transition metal heterocarboranes. A series of skeletons of the structures Fe2C5(D5h), Ni2C5(D5h), V2C6(D6h), Co2C6(D6h), and Fe2C4(D4h) are calculated using the EHMO method. The calculated results show that the number of valence bonding orbitals (VBO) can vary as the distance between the metal atoms in the metalocenes is increased. This fact can be used to explain the number of valence electrons (VE) in triple-decker sandwich complexes. The conclusions are proved and discussed through a theoretical analysis of the electronic structures of such complexes and through EHMO calculations for actual compounds containing 29–34 valence electrons.
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