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• W2322335989 endingPage "11424" @default.
• W2322335989 startingPage "11417" @default.
• W2322335989 abstract "To probe photoinduced water oxidation catalyzed by the Mn4O4L6 cubane clusters, we have computationally studied the mechanism and controlling factors of the O2 formation from the [Mn4O4L6] catalyst, 6. It was demonstrated that dissociation of an L = H2PO2− ligand from 6 facilitates the direct O−O bond formation that proceeds with a 28.3 (33.4) kcal/mol rate-determining energy barrier at the transition state TS1. This step (the O−O single bond formation) of the reaction is a two-electron oxidation/reduction process, during which two oxo ligands are transformed into to μ2:η2−O22− unit, and two (“distal”) Mn centers are reduced from the 4+ to the 3+ oxidation state. Next two-electron oxidation/reduction occurs by “dancing” of the resulted O22− fragment between the Mn1 and Mn2/Mn2′-centers, keeping its strong coordination to the Mn1′-center. As a result of this four-electron oxidation/reduction process Mn centers of the Mn4-core of I transform from {Mn1(III)-Mn1′(III)-Mn2(IV)-Mn2′(IV)} to {Mn1(II)-Mn1′(II)-Mn2(III)-Mn2′(III)} in IV. In other words, upon O2 formation in cationic complex [Mn4O4L5]+, I, all four Mn-centers are reduced by one electron each. The overall reaction I → TS1 → II → III → TS2 → IV → TS3 → V → VI + O2 is found to be exothermic by 15.4 (10.5) kcal/mol. We analyze the lowest spin states and geometries of all reactants, intermediates, transition states, and products of the targeted reaction." @default.
• W2322335989 created "2016-06-24" @default.
• W2322335989 creator A5012743614 @default.
• W2322335989 creator A5019150257 @default.
• W2322335989 creator A5040255828 @default.
• W2322335989 creator A5047658314 @default.
• W2322335989 date "2010-10-06" @default.
• W2322335989 modified "2023-10-06" @default.
• W2322335989 title "Insights into the Mechanism of O₂ Formation and Release from the Mn₄O₄L₆ “Cubane” Cluster" @default.
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