Computational Revisit to the β-Carbon Elimination Step in Rh(III)-Catalyzed C-H Activation/Cycloaddition Reactions of N-Phenoxyacetamide and Cyclopropenes.

This computational study uncovered the origin of the contradicting results in two recent DFT studies of the Rh(III)-catalyzed C-H activation/cycloaddition reactions between N-phenoxyacetamide and cyclopropenes. It was found that the β-carbon elimination of the tricyclic intermediate occurs very faciely via a conformer in which the opening of the three-membered ring is trans to the Cp* ligand so that the steric repulsion between the two moieties is avoided. Thus, the conclusions of our previous study were reconfirmed.