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https://hdl.handle.net/2445/222729| Title: | Unexpected E-to-Z Isomerizations during the Negishi-Type Homocoupling of E-Iodoalkenes |
| Author: | Crovara, Fernanda A. Marti Ribas, Josep Costa, Ana Maria Vilarrasa, Jaume |
| Keywords: | Energia Anions Pal·ladi (Element químic) Energy Anions Palladium |
| Issue Date: | 1-Dec-2024 |
| Publisher: | American Chemical Society |
| Abstract: | 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. |
| Note: | Reproducció del document publicat a: https://doi.org/10.1021/acs.joc.3c02957 |
| It is part of: | Journal of Organic Chemistry, 2024, vol. 89, num 19, p. 14483-14488 |
| URI: | https://hdl.handle.net/2445/222729 |
| Related resource: | https://doi.org/10.1021/acs.joc.3c02957 |
| ISSN: | 0022-3263 |
| Appears in Collections: | Articles publicats en revistes (Química Inorgànica i Orgànica) |
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| 868246.pdf | 1.74 MB | Adobe PDF | View/Open |
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