Mechanistic study of palladium-catalyzed telomerization of 1,3-butadiene with methanol
The Pd-catalyzed telomerization in the presence of phosphine and carbene ligands has been computed. It is shown that the C-C coupling of the less stable complex A with one trans- and one cis-butadiene in syn orientation forms the most stable intermediate B and is favorable both kinetically and thermodynamically. Protonation of B leads to equilibrium of the two most stable isomers of intermediate C. The overall regioselectivity is favored thermodynamically.
c-c coupling regioselectivity dft palladium