Density functional theory calculations on Fe-O and O-O cleavage of ferric hydroperoxide species: Role of axial ligand and spin state

Fe-O and O-O cleavages with cis and trans thiolate ligated hypothetical FeIII-OOH complexes in high and low-spin states were computationally investigated. The results indicate that the fate of O-O cleavage is similar to those obtained with neutral ammine ligands but the fate of Fe-O cleavage is very different.