Fig. 6: Free energy profile and selected transition state and intermediate structures for benzoheterocycles by palladium-catalyzed migratory cyclization.

The energies are reported in kcal/mol and represent the relative free energies calculated using M06L/6-311 + G(d,p)(with LANL2TZ for palladium)/SMD(DCE)//B3LYP-D3/6-31G(d) (with LANL2DZ for palladium).