Mechanistic insight into the ruthenium-catalyzed cycloaddition of diynes with 2,3-diphenyl-2H-azirines: A theoretical study

The mechanisms of Cp*Ru(cod)Cl-catalyzed cycloaddition of diynes with 2H-azirines has been theoretically investigated with the aid of density functional theory (DFT) calculations. Our calculated results indicate that the reductive elimination is the rate-determining step for this reaction. The steric effect is responsible for the observed selectivity. In addition, we studied the mechanisms when the substrate R1 is replaced by other substitutions. The corresponding calculated results are in reasonable agreement with the experimental observation. (C) 2018 Elsevier B.V. All rights reserved.