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Free keywords:
Computational chemistry; Enzyme models; Metalloenzymes
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.
