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Ligand-controlled regioselectivity in palladium-catalyzed cross coupling reactions

Franziska Schoenebeck1, K N Houk

  • 1Department of Chemistry and Biochemistry, University of California, Los Angeles, California 90095, USA.

Journal of the American Chemical Society
|February 4, 2010
PubMed
Summary

Computational study reveals regioselectivity in palladium-catalyzed cross-coupling. Palladium-HOMO ArO-LUMO interactions govern C-O insertion, while C-Cl insertion depends on lower C-Cl transition state distortion energy.

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