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Design and Development of Fe-Catalyzed Intra- and Intermolecular Carbofunctionalization of Vinyl Cyclopropanes

submitted on 17.09.2019 and posted on 20.09.2019 by Lei Liu, Wes Lee, Mingbin Yuan, Chris Acha, Michael B. Geherty, Brandon Williams, Osvaldo Gutierrez
Design and implementation of the first (asymmetric) Fe-catalyzed intra- and intermolecular difunctionalization of vinyl cyclopropanes (VCPs) with alkyl halides and aryl Grignard reagents has been realized via a mechanistically driven approach. Mechanistic studies support the diffusion of the alkyl radical intermediates out of the solvent cage to participate in an intra- or -intermolecular radical cascade with the VCP followed by re-entering the Fe radical cross-coupling cycle to undergo selective C(sp2)-C(sp3) bond formation. Overall, we provide new design principles for Fe-mediated radical processes and underscore the potential of using combined computations and experiments to accelerate the development of challenging transformations.


CAREER: Computational and Experimental Mechanistic Approach to Iron Catalyst and Reaction Design

Directorate for Mathematical & Physical Sciences

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University of Maryland


United States

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no conflict of interest