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Theoretical Spectroscopy of the NiII 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 NiII 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: http://hdl.handle.net/21.11116/0000-0007-CE0C-5
Abstract
Building bridges: Candidates for the Ni‐SIr, Ni‐SIa, and Ni‐R states have been identified. The Ni‐SIr and Ni‐SIa 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.