Oriented External Electric-Field Effects on the Activation of Aryl CO Bond in Anisole using Rh(PEP) (E=Al, B, Ga) Catalysts

The present work reports a DFT-based mechanistic investigation of aryl C-O bond activation in anisole catalysed by a Rh-Al pincer-type complex at room temperature. The study is extended to analogues Rh-E complexes based on Group 13 elements (E=B/Ga). Our results show a preference for the heterolytic cleavage pathway over oxidative addition in the C-O bond activation. The calculated barriers range from 16 to 36 kcal/mol, following the order: E=Al

Automated summary

This study investigates the mechanistic pathways of aryl C-O bond activation in anisole catalyzed by a Rh-Al pincer-type complex at room temperature using DFT calculations. The research is also extended to Rh-E complexes based on Group 13 elements (E=B/Ga). The results reveal a preference for heterolytic cleavage pathway in the C-O bond activation, with calculated barriers ranging from 16 to 36 kcal/mol in the order: E=Al.