Mechanism of Iridium-Mediated Selective Arene Cleavage: Insights from Density Functional Theory (DFT) Calculations

The mechanism and regioselectivity of iridium-mediated cleavage of aromatic C–C bonds in a series of monomethylated, dimethylated, and trimethylated benzenes without the activation of weaker C–H and C–C bonds are clarified using density functional theory (DFT) calculations. The calculations explained why the reactivity of the coordinated arene in the observed C–C bond cleavage reaction decreases as the degree of substitution decreases.