Fig. 6. Electronic energy profile for the reaction of [(Cp*)Rh(bpy)Cl]⁺ with isoprene in water at neutral pH (calculated using CAM-B3LYP/CEP-31g, solvent = water, IEFPCM model). The pdb files (pdb files bp1-6.pdb) of the optimised structures of all six species are supplied as ESI.† .