title: Mechanistic study of palladium-catalyzed telomerization of 1,3-butadiene with methanol.
abstract: 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.
authors.affiliation: Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan, 030001, People's Republic of China.
authors.forename: Chun-Fang
authors.initials: CF
authors.lastname: Huo
authors.forename: Ralf
authors.initials: R
authors.lastname: Jackstell
authors.forename: Matthias
authors.initials: M
authors.lastname: Beller
authors.forename: Haijun
authors.initials: H
authors.lastname: Jiao
mesh_terms: D002070:Butadienes / Q000737:chemistry*; D002384:Catalysis; D000432:Methanol / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D010165:Palladium / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D002070:Butadienes; D010165:Palladium; C031763:1,3-butadiene; D000432:Methanol