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oai:recercat.cat:2445/2227292025-12-04T21:42:59Zcom_2072_1057col_2072_478917col_2072_478933

Unexpected E-to-Z Isomerizations during the Negishi-Type Homocoupling of E-Iodoalkenes Crovara, Fernanda A. Marti Ribas, Josep Costa, Ana Maria Vilarrasa, Jaume Energia Anions Pal·ladi (Element químic) Energy Anions Palladium The direct insertion of Zn into olefin–halide bonds is a challenge. When (E)-alkenyl iodides were treated with a very large excess of Zn nanoparticles, in the presence of Pd(PPh3)4, the dimerization was observed but, unexpectedly, yielding mainly Z,E-1,3-dienes. This apparently contrathermodynamic E-to-Z 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. 2025-07-31T12:25:59Z 2025-07-31T12:25:59Z 2024-12-01 2025-07-31T12:25:59Z info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Reproducció del document publicat a: https://doi.org/10.1021/acs.joc.3c02957 Journal of Organic Chemistry, 2024, vol. 89, num 19, p. 14483-14488 https://doi.org/10.1021/acs.joc.3c02957 cc-by (c) Crovara, Fernanda A., et al., 2024 http://creativecommons.org/licenses/by/3.0/es/ info:eu-repo/semantics/openAccess American Chemical Society Articles publicats en revistes (Química Inorgànica i Orgànica)