Fig. 7: Detailed computation.
From: A tautomerized ligand enabled meta selective C–H borylation of phenol
a Ir(III)–Ir(V) catalytic cycle. b Our working model: Double dispersions determine meta selectivity. c Proofs for our working model. Computed at SMD(CyH)-M06/6-311 + G(d,p)//B3LYP/6-31 G(d). Relative free energies are given in kcal/mol. Atom colors in graphics: gray, C; white, H; red, O; blue, N; pink, B; light yellow, Si; green, Cl; brown, Ir.
