MOLECULAR-ORBITAL ANALYSIS OF THE INTERMEDIATES AND PRODUCTS GENERATED BY THE PHOTOOXIDATION OF IRON PENTACARBONYL

The photooxidation of iron pentacarbonyl by dioxygen in an argon matrix produces a number of intermediates on the way to the generation of the final product, iron trioxide. In this paper we present a theoretical study of the reaction intermediates involved, using the density functional theory (DFT) method. The electronic ground states and geometry optimizations are presented for the rive oxoiron carbonyl intermediates, as well as the binary oxides, FeO2 and [FeO3].