A discussion of the bonding in ferrocene from an ab initio LCAO MO SCF calculation

Abstract

The nature of the bonding in ferrocene is discussed on the basis of an ab initio LCAO MO SCF calculation, with the emphasis put on a number of controversial points such as: i) the relative ordering of the orbitals e 2g(3d) and a 1g(3d); ii) the relative ordering of the 3 1u and e 1g ligand π orbitals; and iii) the degree of participation of the metal 4s and 4p orbitals to the bonding.