A DFT Study on the Mechanism of Nitrogen-directed Intramolecular Aromatic Borylation: C-H Bond Activation or Friedel-Crafts Reaction?

摘要

Density functional theory (DFT) calculations of nitrogen-directed intramolecular electrophilic borylation reaction of arenes, which is widely used for construction of functional molecules, indicate that the reaction proceeds through an intramolecular Friedel Crafts route, rather than through C-H insertion, and the reactivity difference between BCl3 and BBr3 is due to the higher electronegativity of Cl.