The mechanism of arylation of alkene catalyzed by palladium(II)-complex including nitrogen was studied by means of the density functional theory. As shown, this reaction was exothermic and went through the insertion of aryl and the reductive elimination of β-H. The insertion of aryl was the rate-determinating and the chirality-controlling step for this reaction. The dominant product predicted theoretically was R-2-methyl-2-phenyl cyclopentanone that was in agreement with the experiment.

Key words: arylation of alkene, palladium(II)-catalyst, asymmetric catalysis, density functional theory, reaction mechanism