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Octahedral Non-Heme Oxo and Non-Oxo Fe(IV) Complexes:  An Experimental/Theoretical Comparison

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Berry,  John F.
Research Department Wieghardt, Max Planck Institute for Bioinorganic Chemistry, Max Planck Society;

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Bill,  Eckhard
Research Department Wieghardt, Max Planck Institute for Bioinorganic Chemistry, Max Planck Society;

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Bothe,  Eberhard
Research Department Wieghardt, Max Planck Institute for Bioinorganic Chemistry, Max Planck Society;

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Neese,  Frank
Research Department Wieghardt, Max Planck Institute for Bioinorganic Chemistry, Max Planck Society;

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Wieghardt,  Karl
Research Department Wieghardt, Max Planck Institute for Bioinorganic Chemistry, Max Planck Society;

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Citation

Berry, J. F., Bill, E., Bothe, E., Neese, F., & Wieghardt, K. (2006). Octahedral Non-Heme Oxo and Non-Oxo Fe(IV) Complexes:  An Experimental/Theoretical Comparison. Journal of the American Chemical Society, 128(41), 13515-13528. doi:10.1021/ja063590v.


Cite as: http://hdl.handle.net/21.11116/0000-0008-3650-1
Abstract
Electron-transfer series are described for three ferric complexes of the pentadentate ligand 4,8,11-trimethyl-1,4,8,11-tetraazacyclotetradecane-1-acetate (Me3cyclam−acetate) with axial chloride, fluoride, and azide ligands. These complexes can all be reduced coulometrically to their Fe(II) analogs and oxidized reversibly to the corresponding Fe(IV) species. The Fe(II), Fe(III), and Fe(IV) species have been studied spectroscopically and their UV−vis, Mössbauer, EPR, and IR spectra are presented. The fluoro species [(Me3cyclam−acetate)FeF]n+ (n = 0, 1, 2) have been studied computationally using density functional theory (DFT), and the electronic structure of the Fe(IV) dication [(Me3cyclam−acetate)FeF]2+ is compared with that of the isoelectronic Fe(IV) oxo cation [(Me3cyclam−acetate)FeO]+; the different properties of the two species are mainly due to the significantly covalent Fe=O π bonds in the latter.