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- W3155701301 abstract "QM/MM calculations have been used to elucidate the reaction mechanism of the reduction of acetylene to ethylene catalyzed by a nitrogenase-like enzyme DCCPCh with an unusual [Fe8S9] double-cubane cluster. Various plausible reaction pathways, involving different oxidation states and protonation states of the iron-sulfur cluster, have been analyzed to find the most favorable one. The acetylene substrate bridges to the [Fe8S8] cluster via its triple bond in a μ-(bis-η2) coordination mode. After a proton-coupled electron transfer reduction of the reactant complex, the acetylene reduction may be described to proceed via a special “double-electron transfer induced proton transfer” mechanism, deduced from the principal interacting orbital analysis. The anti-ferromagnetically coupled [Fe8S8] cluster delivers a pair of α- and β-electrons to the substrate, concertedly but asynchronously with a proton transfer mediated by the second-shell Lys147 residue to one of the acetylene carbon atoms. Subsequently, the second proton-coupled electron transfer proceeds, followed by protonation of the substrate to afford the ethylene product. During the two-electron reaction, the oxidation states of the [Fe8S8] cluster cycle from [FeII6FeIII2], to [FeII7FeIII], to [FeII5FeIII3], and back to [FeII6FeIII2]." @default.
- W3155701301 created "2021-04-26" @default.
- W3155701301 creator A5013109310 @default.
- W3155701301 creator A5054639075 @default.
- W3155701301 creator A5064609146 @default.
- W3155701301 creator A5068989141 @default.
- W3155701301 date "2021-06-01" @default.
- W3155701301 modified "2023-10-03" @default.
- W3155701301 title "Antiferromagnetically coupled [Fe8S9] cluster catalyzed acetylene reduction in a nitrogenase-like enzyme DCCPCh: Insights from QM/MM calculations" @default.
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- W3155701301 doi "https://doi.org/10.1016/j.jcat.2021.04.009" @default.
- W3155701301 hasPublicationYear "2021" @default.
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