Ragnar Bjornsson, Mario U Delgado-Jaime, Frederico A Lima, Daniel Sippel, Julia Schlesier, Thomas Weyhermüller, Oliver Einsle, Frank Neese, Serena DeBeer
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Molybdenum L-Edge XAS Spectra of MoFe Nitrogenase.
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 MoIII assignment for the molybdenum atom in FeMoco. The L3-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 L3-edges. The calculated results reproduce well the relative spectral trends that are observed experimentally. Ultimately, these results give further support for the MoIII assignment in protein-bound FeMoco, as well as isolated FeMoco.
期刊介绍：
ZAAC is an international scientific journal which publishes original papers on new relevant research results from all areas of inorganic chemistry, solid state chemistry, and co-ordination chemistry.
The contributions reflect the latest findings in these research areas and serve the development of new materials, such as super-hard materials, electrical superconductors, or intermetallic compounds. Up-to-date physical methods for the characterization of new chemical compounds and materials are also described.
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