Convincing evidence in favor of theoretically calculated orbital
energies, as means to predict the reactivity of [Rh(b-diketonato)(cod)]
complexes towards substitution reactions, is presented.
The energy of the highest occupied molecular orbital of
[Rh(b-diketonato)(cod)], relates to the experimental second order
substitution rate constant lnk2, for a series of [Rh(b-diketonato)(cod)]
complexes, irrespective whether the b-diketonato ligand
or cod is substituted. Linear equations thus obtained, may
be used for theoretical estimation of substitution rates of similar
complexes.