On the ferryl catalyst: Electronic structure and optimized ab initio geometry

Full geometry optimizations have been carried out in order to determine the structure of the global minimum for the quintet state of the isolated α -center [FeO]2+ using the neutral cluster OFe(OH)2 as a model. The intrinsic reaction coordinate and a potential energy cut were calculated aiming at the examination of other low-energy structures. The absolute minimum here reported for the title species differs from the structures reported in other molecular orbital-based studies. Such a structure has been analyzed in order to determine the oxidation state of the Fe atom in the ferryl catalyst.