Structures of Nonheme Oxoiron(<scp>IV</scp>) Complexes from X‐ray Crystallography, NMR Spectroscopy, and DFT Calculations

Abstract

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.) Supporting information for this article is available on the WWW under http://www.wiley-vch.de/contents/jc_2002/2005/z500485_s.pdf or from the author. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.