Fig. 5

Stepwise mechanism of para-ketonisation. a Energy profile of the para-C−H acylation with vinyl methyl ether. Energies are with respect to the palladacycle 5. See SI for the complete energy profile. Method: M06/SDD-6-311 + G(d,p)/ SMD(HFIP)//B3LYP/SDD-6-31G(d). b Plausible catalytic cycle