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

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.

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 Creators:
Berry, John F.1, Author              
Bill, Eckhard1, Author              
Bothe, Eberhard1, Author              
Neese, Frank1, Author              
Wieghardt, Karl1, Author              
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1Research Department Wieghardt, Max Planck Institute for Bioinorganic Chemistry, Max Planck Society, ou_3023881              

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 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.

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Language(s): eng - English
 Dates: 2006-05-232006-09-222006-10-01
 Publication Status: Published in print
 Pages: 14
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/ja063590v
 Degree: -

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Title: Journal of the American Chemical Society
  Other : JACS
  Abbreviation : J. Am. Chem. Soc.
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 128 (41) Sequence Number: - Start / End Page: 13515 - 13528 Identifier: ISSN: 0002-7863
CoNE: https://pure.mpg.de/cone/journals/resource/954925376870