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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Detalles Bibliográficos
Autores principales: Vermeeren, Pascal, Sun, Xiaobo, Bickelhaupt, F. Matthias
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2018
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6048108/
https://www.ncbi.nlm.nih.gov/pubmed/30013049
http://dx.doi.org/10.1038/s41598-018-28998-3

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6048108/
https://www.ncbi.nlm.nih.gov/pubmed/30013049
http://dx.doi.org/10.1038/s41598-018-28998-3

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