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Density functional theory calculations were performed to investigate the iridium- and rhodium-catalyzed intermolecular ketone α‑alkylation with unactivated olefins via an enamide directing strategy. The computations show that after the initial C-H oxidative addition, the Ir system proceeds through the pathway of the migratory insertion into the Ir-C bond/C-H reductive elimination. The calculations reproduced quite well the experimentally observed regio- and chemoselectivities.
Y. Lang, M. Zhang, Y. Cao and G. Huang, Chem. Commun., 2018, Accepted Manuscript , DOI: 10.1039/C8CC00074C If you are not the author of this article and you wish to reproduce material from it in a third party non-RSC publication you must formally request permission using RightsLink. Go to our Instructions for using RightsLink page for details.
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