Structures of nonheme oxoiron(IV) complexes from X-ray crystallography, NMR spectroscopy, and DFT calculations

Article abstract of DOI:10.1002/anie.200500485

(Figure Presented) Stabilizing the oxoiron(IV) unit: From a combination of X-ray crystallography, NMR spectroscopy, and DFT calculations, the relative thermal stabilities of two oxoiron(IV) complexes with pentaaza ligands, such as that shown in the picture, can be ascribed to the number of pyridine rings that are oriented parallel to the Fe= O bond. (Fe pink, N blue, O red, C black.).