title: Density functional theory study on the mechanism of Rh-catalyzed decarboxylative conjugate addition: diffusion- and ligand-controlled selectivity toward hydrolysis or β-hydride elimination.
abstract: The mechanism of Rh-catalyzed decarboxylative conjugate addition has been investigated with Density Functional Theory (DFT). Calculations indicate that the selectivity toward hydrolysis or β-hydride elimination of the investigated reaction is a compromise between diffusion control and kinetic control. Ligand control can be adjusted by modifying the intermolecular interaction between the Rh(I) enolate intermediate and water.
authors.affiliation: Department of Chemistry, The University of Hong Kong, Pokfulam Road, Hong Kong, People's Republic of China. shifq@hku.hk
authors.forename: Fu-Qiang
authors.initials: FQ
authors.lastname: Shi