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.
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.
Neese
Frank
F
Max-Planck Institute for Bioinorganic Chemistry, Stiftstrasse 34-36, D-45470 Mülheim an der Ruhr, Germany. neese@mpi-muelheim.mpg.de
D007501:Iron / Q000737:chemistry*; D058085:Iron Compounds / Q000737:chemistry*; D008024:Ligands; D008956:Models, Chemical; D011789:Quantum Theory; D015204:Spectroscopy, Mossbauer
D058085:Iron Compounds; D008024:Ligands; C066317:ferryl iron; D007501:Iron