Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan, 030001, People's Republic of China.
J Mol Model. 2010 Mar;16(3):431-6. doi: 10.1007/s00894-009-0544-8. Epub 2009 Jul 23.
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.
钯催化的膦和卡宾配体存在下的端基聚合已被计算。结果表明，不太稳定的配合物 A 与一个反式和一个顺式丁二烯在顺式取向的 C-C 偶联形成最稳定的中间体 B，在动力学和热力学上都是有利的。B 的质子化导致中间体 C 的两种最稳定异构体的平衡。整体区域选择性在热力学上是有利的。
