Fig. 9: Calculated free energy profiles for the cyclization of aryldiazonium salt and intermediate 3H-cyclopenta[a]pentalen-1-yl acetate M5.
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.
