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The origin of non-bonding orbitals in molecular compounds is reviewed and analysed using general quantum mechanical considerations. A combination of the pairing theorem and a group theoretical analysis leads to a definition of the number of non-bonding molecular orbitals in co-ordination, polyene and cluster compounds. The non-bonding molecular orbitals have been generated by defining the nodal characteristics of the relevant orbitals and evaluating the solutions under the appropriate boundary conditions. The stereochemical rôle of non-bonding molecular orbitals in co-ordination compounds is discussed with particular reference to main group and transition metal examples. [ABSTRACT FROM AUTHOR]

The important hybridization schemes for co-ordination and organometallic compounds have been derived using a methodology based on a spherical harmonic expansion of the hybridized orbitals. For spherical co-ordination compounds MLn it is possible to define a set of n hybrids which have their maxima in the metal-ligand directions and 9-n d orbitals or hybrids which have nodes along the metal-ligand bonds. The latter are important for π-bonding to the ligands. [ABSTRACT FROM AUTHOR]