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Computational Exploration of a Pd(II)-Catalyzed γ-C-H Arylation Where Stereoselectivity Arises from Attractive
Katherine L Bay1, Yun-Fang Yang1,2, K N Houk1
1Department of Chemistry and Biochemistry , University of California , Los Angeles , California 90095 , United States.
Abstract:
The enantioselective Pd(II)-catalyzed γ-C-H arylation of picolinamides with a chiral BINOL phosphate ligand was explored using density functional theory (DFT). Enantioselectivity arises from attractive aryl-aryl interactions between the pseudoequatorial phenyl substituent of the substrate and the chiral BINOL phosphate ligand.
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