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A theoretical study based on DFT calculations on the different influence of functional groups on the C–H activation process via Pd-catalysed β-X elimination

We have performed a series of theoretical calculations for palladium-catalyzed β-X elimination reactions. The DFT calculation combined with energy decomposition analysis shows the determining factors of reactivity. Such as, the elemental composition, the structure of different functional groups and...

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Detalles Bibliográficos
Autores principales:	Xiang, Xin, Zhao, Zeng-Xia, Zhang, Hong-Xing
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2022
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9477014/ https://www.ncbi.nlm.nih.gov/pubmed/36275099 http://dx.doi.org/10.1039/d2ra03506e

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