Electronic structure contributions to O–O bond cleavage reactions for MnIII-alkylperoxo complexes

Dalton Trans., 2023, 52,13878-13894
DOI: 10.1039/D3DT01672B, Paper
Samuel A. Brunclik, Adedamola A. Opalade, Timothy A. Jackson
Through the use of density functional theory calculations and comparisons with published experimental data, the differences in the decay pathways of the MnIII-alkylperoxo complexes [MnIII(OOtBu)(6Medpaq)]+ and [MnIII(OOtBu)(N4S)]+ are rationalized.
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