22 research outputs found

    Theoretical Study on the Aliphatic C-H Bond Activation by a Mononuclear Manganese(III) Iodosylbenzene Complex

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    We present a theoretical study on the aliphatic C-H bond activation of cyclohexadiene (CHD) by a mononuclear manganese(III) iodosylbenzene complex [Mn-III(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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