Mechanistic insights into cobalt(ii/iii)-catalyzed C-H oxidation: a combined theoretical and experimental study.

ABSTRACT: Cobalt-mediated C-H functionalization has been the subject of extensive interest in synthetic chemistry, but the mechanisms of many of these reactions (such as the cobalt-catalyzed C-H oxidation) are poorly understood. In this paper, possible mechanisms including single electron transfer (SET) and the concerted metalation-deprotonation (CMD) pathways of the Co^II/Co^III-catalyzed alkoxylation of C(sp²)-H bonds have been investigated for the first time using the DFT method. Co^II(OAc)₂ has been employed as an efficient catalyst in our previous experimental study, but the calculated results unexpectedly indicated that the intermolecular SET pathway with Co^III as the actual catalyst might be the most favorable pathway. To support

SUBMITTER: Guo XK 

PROVIDER: S-EPMC5947531 | biostudies-literature | 2015 Dec

REPOSITORIES: biostudies-literature