| Literature DB >> 19629549 |
Chun-Fang Huo1, Ralf Jackstell, Matthias Beller, Haijun Jiao.
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.Entities:
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Year: 2009 PMID： 19629549 DOI： 10.1007/s00894-009-0544-8
Source DB: PubMed Journal: J Mol Model ISSN： 0948-5023 Impact factor: 1.810