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Cytochromes P 450 catalyze a range of different oxygen‐transfer processes including aliphatic and aromatic hydroxylation, epoxidation, and sulfoxidation reactions. Herein, we have investigated substrate sulfoxidation mediated by models of P 450 enzymes as well as by biomimetic oxidants using density functional‐theory methods and we have rationalized the sulfoxidation reaction barriers and rate constants...
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