Journal
INORGANIC CHEMISTRY
Volume 49, Issue 13, Pages 5818-5823Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ic902529c
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- ETH Zurich
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The hydrogenases [FeFe] and Hmd feature at first sight rather different active sites. A closer inspection reveals striking similarities, which allow us to define swapped ligand spheres in such a way that the single active iron center of Hmd functions in a first-shell ligand environment resembling the reacting iron atom in [FeFe] hydrogenase and vice versa. These redesigned ligand environments can be conveniently studied with quantum chemical methods and point to general reactivity principles for iron centers with hydrogenase activity.
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