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DFT Case Study on the Comparison of Ruthenium-Catalyzed C–H Allylation, C–H Alkenylation, and Hydroarylation

[Image: see text] Density functional calculations at the B3LYP-D3+IDSCRF/TZP-DKH(-dfg) level of theory have been performed to understand the mechanism of ruthenium-catalyzed C–H allylation reported in the literature in depth. The plausible pathway consisted of four sequential processes, including C–...

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Detalles Bibliográficos
Autores principales:	Zhang, Lei, Wang, Ling-Ling, Fang, De-Cai
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2022
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8867598/ https://www.ncbi.nlm.nih.gov/pubmed/35224376 http://dx.doi.org/10.1021/acsomega.1c06584

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