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Computed reaction profiles for the Diels–Alder cycloaddition reactions between cyclohexadiene and MVK 1 (black), 1-cat1 (red), and 1-cat2′ (blue). Relative energies (free energies, within parentheses) and bond distances are given in kcal/mol and angstroms, respectively. All data have been computed at the PCM(DCM)-B3LYP-D3/def2-TZVPP//PCM(DCM)-B3LYP-D3/def2-SVP level.
