DFT Study on Rhodium(III)-Catalyzed Redox-Neutral [3 + 2] Cyclization of Sulfoxonium Ylides with Alkynes: Mechanism and Solvent Effect

) bond, intramolecular nucleophilic addition, protodemetalation, and stepwise proton migration, ultimately affording the product 3-phenyl-2-(phenylethynyl)-1-indenone. Additionally, based on the computational results, we propose that the rate-determining step of the catalytic cycle is governed by both C-H activation and intramolecular nucleophilic addition, rather than being controlled by a single step alone.