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          Institute: MPI für bioanorganische Chemie     Collection: MPI für bioanorganische Chemie     Display Documents



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ID: 712719.0, MPI für bioanorganische Chemie / MPI für bioanorganische Chemie
Molybdenum L-Edge XAS Spectra of MoFe Nitrogenase
Authors:Bjornsson, Ragnar; Delgado-Jaime, Mario Ulises; Lima, Frederico A.; Sippel, Daniel; Schlesier, Julia; Weyhermüller, Thomas; Einsle, Oliver; Neese, Frank; DeBeer, Serena
Language:English
Date of Publication (YYYY-MM-DD):2015
Title of Journal:Zeitschrift fur Anorganische und Allgemeine Chemie
Journal Abbrev.:Z. Anorg. Allg. Chem.
Volume:641
Issue / Number:1 Sp. Iss. SI
Start Page:65
End Page:71
Review Status:Internal review
Audience:Experts Only
Abstract / Description:A molybdenum L-edge X-ray absorption spectroscopy (XAS) study is presented for native and oxidized MoFe protein of nitrogenase as well as Mo-Fe model compounds. Recently collected data on MoFe protein (in oxidized and reduced forms) is compared to previously published Mo XAS data on the isolated FeMo cofactor in NMF solution and put in context of the recent Mo K-edge XAS study, which showed a Mo-III assignment for the molybdenum atom in FeMoco. The L-3-edge data are interpreted within a simple ligand-field model, from which a time-dependent density functional theory (TDDFT) approach is proposed as a way to provide further insights into the analysis of the molybdenum L-3-edges. The calculated results reproduce well the relative spectral trends that are observed experimentally. Ultimately, these results give further support for the Mo-III assignment in protein-bound FeMoco, as well as isolated FeMoco.
Comment of the Author/Creator:Date: 2015, JAN 2015
External Publication Status:published
Document Type:Article
Version Comment:Automatic journal name synchronization
Communicated by:N. N.
Affiliations:MPI für bioanorganische Chemie
External Affiliations:[Sippel,D.; Schlesier,J.; Einsle,O.;] Univ Freiburg, Inst Biochem, D-79104 Freiburg, Germany.
Identifiers:ISI:000351442700011 [ID No:1]
ISSN:0044-2313 [ID No:2]
DOI:10.1002/zaac.201400446 [ID No:3]
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