Arylic C–X Bond Activation by Palladium Catalysts: Activation Strain Analyses of Reactivity Trends
Abstract We have quantum chemically explored arylic carbon–substituent bond activation via oxidative insertion of a palladium catalyst in C6H5X + PdLn model systems (X = H, Cl, CH3; Ln = no ligand, PH3, (PH3)2, PH2C2H4PH2) using relativistic density functional theory at ZORA-BLYP/TZ2P. Besides explo...
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| Auteurs principaux: | , , |
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| Format: | article |
| Langue: | EN |
| Publié: |
Nature Portfolio
2018
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| Accès en ligne: | https://doaj.org/article/ceabaa0dbacf4233933abfd0fa8fabda |
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