Abstract
We present a theoretical study on the aliphatic C─H bond activation of cyclohexadiene (CHD) by a mononuclear manganese(III) iodosylbenzene complex [MnIII(TBDAP)(OIPh)(OH)]2+ (1). The results suggest that the first step is overall characterized as hydride transfer. However, at the more fundamental level, this step consists of a hydrogen atom transfer and a subsequent electron transfer.
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