DFT study was employed to gain insight into methylene oxidation catalyzed by Mn(CF 3 –PDP)(NCMe) 2 (SbF 6 ) 2 /H 2 O 2 /HOAc Cl (OAC Cl ═OC(O)CH 2 Cl). The active catalyst was characterized to be [Mn](O)OAc Cl ([Mn]═Mn(CF 3 –PDP) 2+ ) which is generated via a sequence from [Mn] to [Mn]OH to [Mn]OAc Cl to [Mn]OOH. With the active catalyst, the methylene group is sequentially oxidized to an alcohol and then to a carbonyl group via rebound mechanism. The mechanism explains the observed site selectivity.
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Zhao et al. (2021) studied this question.
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