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Martin T. Stiebritz, Arndt R. Finkelmann and Markus Reiher Oxygen Coordination to the Active Site of Hmd in Relation to [FeFe] Hydrogenase European Journal of Inorganic Chemistry 2011

Version of Record online: 4 FEB 2011 | DOI: 10.1002/ejic.201001161

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A DFT study of energy differences in oxygen coordination at the active sites of [FeFe] and monoiron (Hmd) hydrogenase reveals that first shell ligands determine O2 coordination to the Hmd active site. Changing the first ligand shell but keeping the ligand sphere the same causes the oxygen coordination to become endo- or exothermic, which explains the difference in oxygen sensitivity of Hmd and [FeFe] hydrogenases.

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