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Arylic C–X Bond Activation by Palladium Catalysts: Activation Strain Analyses of Reactivity Trends
We have quantum chemically explored arylic carbon–substituent bond activation via oxidative insertion of a palladium catalyst in C(6)H(5)X + PdL(n) model systems (X = H, Cl, CH(3); L(n) = no ligand, PH(3), (PH(3))(2), PH(2)C(2)H(4)PH(2)) using relativistic density functional theory at ZORA-BLYP/TZ2P...
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| Publicado no: | Sci Rep |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Nature Publishing Group UK
2018
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6048108/ https://ncbi.nlm.nih.gov/pubmed/30013049 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41598-018-28998-3 |
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