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- W4210366666 abstract "Cluster-continuum model calculations were conducted to decipher the mechanism of water oxidation catalyzed by a mononuclear copper complex. Among various O-O bond formation mechanisms investigated in this study, the most favorable pathway involved the nucleophilic attack of OH- onto the .+ L-CuII -OH- intermediate. During such process, the initial binding of OH- to the proximity of .+ L-CuII -OH- would result in the spontaneous oxidation of OH- , leading to OH⋅ radical and CuII -OH- species. The further O-O coupling between OH⋅ radical and CuII -OH- was associated with a barrier of 14.8 kcal mol-1 , leading to the formation of H2 O2 intermediate. Notably, the formation of CuIII -O.- species, a widely proposed active species for O-O bond formation, was found to be thermodynamically unfavorable and could be bypassed during the catalytic reactions. On the basis the present calculations, a catalytic cycle of the mononuclear copper complex-catalyzed water oxidation was proposed." @default.
- W4210366666 created "2022-02-08" @default.
- W4210366666 creator A5010404542 @default.
- W4210366666 creator A5047432218 @default.
- W4210366666 creator A5048633322 @default.
- W4210366666 creator A5091278358 @default.
- W4210366666 date "2022-02-23" @default.
- W4210366666 modified "2023-10-16" @default.
- W4210366666 title "Molecular Mechanism of the Mononuclear Copper Complex Catalyzed Water Oxidation from Cluster‐Continuum model calculations" @default.
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