title: Theoretical spectroscopy of model-nonheme [Fe(IV)OL5]2+ complexes in their lowest triplet and quintet states using multireference ab initio and density functional theory methods.
abstract: The structure, energies and spectroscopic properties of a simple [FeO(NH(3))(5)](2+) model with ground states (3)A(2g) and (5)A(1g) (in approximate C(4v) symmetry) have been studied in some detail using density functional (DFT) and simplified correlated multireference ab initio methods. The results reveal similarities as well as some pronounced differences in the properties of the molecule in the two alternative spin states.
authors.affiliation: Max-Planck Institute for Bioinorganic Chemistry, Stiftstrasse 34-36, D-45470 Mülheim an der Ruhr, Germany. neese@mpi-muelheim.mpg.de
authors.forename: Frank
authors.initials: F
authors.lastname: Neese
mesh_terms: D007501:Iron / Q000737:chemistry*; D058085:Iron Compounds / Q000737:chemistry*; D008024:Ligands; D008956:Models, Chemical; D011789:Quantum Theory; D015204:Spectroscopy, Mossbauer
chemical_list: D058085:Iron Compounds; D008024:Ligands; C066317:ferryl iron; D007501:Iron