Abstract:Density functional theory (DFT) calculations have been used to conduct a detailed study of the mechanism involved the copper(I)-catalyzed hydrocarboxylation of 1-phenyl-propyne using CO2 and hydrosilane. Theoretical calculations suggested that the activated catalyst Cl2IPrCuH is initially generated in situ by the reaction of Cl2IPrCuF with (EtO)3SiH, and that the entire catalytic reaction involves three steps, including (1) the addition of Cl2IPrCuH to 1-phenyl-propyne to afford two isomeric copper alkenyl int… Show more
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