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Sulfur K-edge XAS and DFT Studies on Ni(II) Complexes with Oxidized Thiolate Ligands: Implications for the Roles of Oxidized Thiolates in the Active Sites of Fe and Co Nitrile Hydratase

S K-edge XAS data on a series of Ni(II) complexes with thiolate (RS(−)) and oxidized thiolate (RSO(2)(−)) ligands are used to quantify Ni-S bond covalency and its change upon ligand oxidation. Analyses of these results using geometry optimized DFT calculations suggest that the Ni-S σ bonds do not we...

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Autores principales: Dey, Abhishek, Jeffrey, Stephen P., Darensbourg, Marcetta, Hodgson, Keith O., Hedman, Britt, Solomon, Edward I.
Formato: Artigo
Lenguaje:Inglês
Publicado: 2007
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Acceso en línea:https://ncbi.nlm.nih.gov/pmc/articles/PMC2565589/
https://ncbi.nlm.nih.gov/pubmed/17500514
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ic070244l
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