Abstract
A theoretical study of the structural versatility of the di-iron carbonylate, [Fe2(CO)8]2-, and of its adducts with electrophiles is presented. The geometries of three energy minima and four transition states of [Fe2(CO)8]2- have been characterized, and the relative energies of several alternative structures have been evaluated. The calculated vibrational spectra in the Fe−Fe and the C⋮O stretching regions are discussed for the three isomers, and a good correlation between the Fe−Fe stretching force constant and the Fe−Fe bond distance is found for both theoretical and experimental data. The effect of the orientation of the terminal ligands on the Fe−Fe bond and the rearrangement of such ligands by the formation of adducts with electrophiles are also addressed.
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