title: A change in the oxidation state of iron: scandium is not innocent.
abstract: Through extensive molecular modelling of Fe(III/IV)-oxo and Fe(III)-hydroxo complexes it is shown here unambiguously that the assignment of the iron oxidation state of a Sc(3+)-capped iron-oxygen species should be revised. Iron in this Lewis-acid capped metal-bound oxygen system is Fe(III), coinciding with water as a secondary axial ligand to scandium.
authors.affiliation: Institut de Química Computacional i Catàlisi (IQCC) and Dept. de Química, Universitat de Girona, Campus Montilivi, 17071 Girona, Spain. marcel.swart@icrea.cat
authors.forename: Marcel
authors.initials: M
authors.lastname: Swart