title: Computational Revisit to the β-Carbon Elimination Step in Rh(III)-Catalyzed C-H Activation/Cycloaddition Reactions of N-Phenoxyacetamide and Cyclopropenes.
abstract: 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.
authors.affiliation: College of Chemistry and Materials Engineering, Wenzhou University , Wenzhou 325035, P. R. China.
authors.forename: Jiajia
authors.initials: J
authors.lastname: Chen
authors.affiliation: College of Chemistry and Materials Engineering, Wenzhou University , Wenzhou 325035, P. R. China.
authors.forename: Wei
authors.initials: W
authors.lastname: Guo
authors.affiliation: College of Chemistry and Materials Engineering, Wenzhou University , Wenzhou 325035, P. R. China.
authors.forename: Yuanzhi
authors.initials: Y
authors.lastname: Xia