Scheme 4. Proposed Catalytic Cycle and Computed Potential Energy Surface (PES) for R = Me.

All energies at the PBE0/def2-TZVP//BP86/SV(P) level in MeCN. Relative Gibbs energies (in kJ mol^–1 at 298 K) shown outside brackets and relative enthalpies (in kJ mol^–1 at 298 K) shown in brackets. See Supporting Information for details of solvent and dispersion corrections applied.