Fig. 7: Computational study of the asymmetric arylation.
From: Regio- and enantioselective remote hydroarylation using a ligand-relay strategy
Computed at SMD(DCM)-(U)M06/6-311 + G(d,p)[SDD for Ni and I]//(U)B3LYP/6-31G(d)[LANL2DZ for Ni and I]. Values are relative Gibbs free energies in kcal/mol. Coloured atoms in graphics: grey, C; white, H; red, O; blue, N; green, Ni; purple, I. Distances are in angstroms.
