Theoretical Spectroscopy of the NiII Intermediate States in the Catalytic Cycle 
and the Activation of [NiFe] Hydrogenases

Krämer, Tobias; Kampa, Mario; Lubitz, Wolfgang; van Gastel, Maurice; Neese, Frank

doi:10.1002/cbic.201300104

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Theoretical Spectroscopy of the Ni^II Intermediate States in the Catalytic Cycle and the Activation of [NiFe] Hydrogenases

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Krämer, Tobias
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Kampa, Mario
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Lubitz, Wolfgang
Research Department Lubitz, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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van Gastel, Maurice
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Neese, Frank
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Citation

Krämer, T., Kampa, M., Lubitz, W., van Gastel, M., & Neese, F. (2013). Theoretical Spectroscopy of the Ni^II Intermediate States in the Catalytic Cycle and the Activation of [NiFe] Hydrogenases. ChemBioChem: A European Journal of Chemical Biology, 14(14), 1898-1905. doi:10.1002/cbic.201300104.

Cite as: https://hdl.handle.net/21.11116/0000-0007-CE0C-5

Abstract

Building bridges: Candidates for the Ni‐SI_r, Ni‐SI_a, and Ni‐R states have been identified. The Ni‐SI_r and Ni‐SI_a states feature a water molecule loosely bound to nickel and a formally vacant bridge. For reduced Ni‐R two models emerged: H₂ coordinates side‐on to nickel, or a hydride bridge and a protonated thiolate.