The direct insertion of Zn into olefin-halide bonds is a challenge. When ()-alkenyl iodides were treated with a very large excess of Zn nanoparticles, in the presence of Pd(PPh), the dimerization was observed but, unexpectedly, yielding mainly -1,3-dienes. This apparently contrathermodynamic -to- isomerization of organometallic intermediates is predicted to be general and is explained with the aid of DFT [principally M06/6-311+G(d,p)], MP2, and CCSD(T) calculations.
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|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC11580178 | PMC |
| http://dx.doi.org/10.1021/acs.joc.3c02957 | DOI Listing |
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