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What the Heck?—Automated Regioselectivity Calculations of Palladium-Catalyzed Heck Reactions Using Quantum Chemistry
[Image: see text] We present a quantum chemistry (QM)-based method that computes the relative energies of intermediates in the Heck reaction that relate to the regioselective reaction outcome: branched (α), linear (β), or a mix of the two. The calculations are done for two different reaction pathway...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9753166/ https://www.ncbi.nlm.nih.gov/pubmed/36530278 http://dx.doi.org/10.1021/acsomega.2c06378 |