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• W2326227865 endingPage "311" @default.
• W2326227865 startingPage "299" @default.
• W2326227865 abstract "The reduction of the Fe(II)Fe(II) complex [Fe2(CO)2{P(OMe)3}2(κ2-IMe-CH2-IMe)(μ-CO)(μ-pdt)]2+ (2P2+; pdt = S(CH2)3S), which is a synthetic model of the H cluster of the [FeFe] hydrogenases in its inactive state, has been investigated electrochemically and theoretically (by density functional theory, DFT) in order to determine the mechanisms, intermediates, and products of the related processes. The electrochemical reduction of 2P2+ occurs according to an ECE-type reaction where the intervening chemical step is the loss of one P(OMe)3 ligand. This outcome, which is based on cyclic voltammetric experiments, is strongly supported by DFT calculations that provide additional information on the intermediates and the energetics of the reactions involved. The electrochemical reoxidation of the neutral product of the reduction follows an EEC process where the chemical step is the binding of P(OMe)3 to a dicationic intermediate. DFT calculations reveal that this intermediate has an unusual geometry wherein one of the two C–H bonds of a side methylene from the pdt group forms an agostic interaction with one Fe center. This interaction is crucial to stabilize the 32e− diferrous center and concomitantly to preserve Fe(II) from binding of weakly coordinating species. Nonetheless, it could be displaced by a relatively stronger electron donor such as H2, which could be relevant for the design of new oxidation catalysts." @default.
• W2326227865 created "2016-06-24" @default.
• W2326227865 creator A5004803072 @default.
• W2326227865 creator A5011191125 @default.
• W2326227865 creator A5058468705 @default.
• W2326227865 creator A5061799367 @default.
• W2326227865 creator A5062442747 @default.
• W2326227865 creator A5082651063 @default.
• W2326227865 creator A5083781756 @default.
• W2326227865 date "2014-12-12" @default.
• W2326227865 modified "2023-10-14" @default.
• W2326227865 title "A Diferrous Dithiolate as a Model of the Elusive H_ox^inact State of the [FeFe] Hydrogenases: An Electrochemical and Theoretical Dissection of Its Redox Chemistry" @default.
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