Fig. 7: Calculated free energy profiles for the cationic Au(I) catalyzed cyclization of cyclopentadienyl acetate.
From: Azoarene activation for Schmidt-type reaction and mechanistic insights
The relative free energies are computed at the M06-L/def2-TZVPP/SMDdichloroethane//M06-L/def2-SVP/SMDdichloroethane level.
