Scheme 6. Calculated Free Energies for the Uncatalyzed and Acetic-Acid-Catalyzed Annulation Reactions and Selected Transition-State Structures [kcal mol–1, M06-2X-D3/def2-QZVP/IEFPCM//M06-L-D3/6-31+G(d,p)/IEFPCM].
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