Theoretical Insight into C(sp3)–F Bond Activations and Origins of Chemo- and Regioselectivities of “Tunable” Nickel-Mediated/-Catalyzed Couplings of 2-Trifluoromethyl-1-alkenes with Alkynes
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DOI: 10.1021/acs.organomet.7b00514
Abstract: The mechanisms and chemo- and regioselectivities of divergent (Ni(cod)2/PCy3)-mediated/-catalyzed C(sp3)–F bond activation of 2-trifluoromethyl-1-alkenes (1) with alkynes (2) were investigated by density functional theory (DFT) calculations. The nickel-mediated/-catalyzed reaction involves sequential ligand exchange, alkene coordination,… read more here.
Keywords: chemo regioselectivities; trifluoromethyl alkenes; nickel mediated; mediated catalyzed ... See more keywords