Theoretical spectroscopy of model-nonheme [Fe(IV)OL5]2+ complexes in their lowest triplet and quintet states using multireference ab initio and density functional theory methods.

The structure, energies and spectroscopic properties of a simple FeO(NH(3))(5) model with ground states (3)A(2g) and (5)A(1g) (in approximate C(4v) symmetry) have been studied in some detail using density functional (DFT) and simplified correlated multireference ab initio methods. The results reveal similarities as well as some pronounced differences in the properties of the molecule in the two alternative spin states.