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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author Xiang, Xin
Zhao, Zeng-Xia
Zhang, Hong-Xing
author_facet Xiang, Xin
Zhao, Zeng-Xia
Zhang, Hong-Xing
author_sort Xiang, Xin
collection PubMed
description 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 the stronger steric repulsions contribution.
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spelling pubmed-94770142022-10-20 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 Xiang, Xin Zhao, Zeng-Xia Zhang, Hong-Xing RSC Adv Chemistry 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 the stronger steric repulsions contribution. The Royal Society of Chemistry 2022-09-15 /pmc/articles/PMC9477014/ /pubmed/36275099 http://dx.doi.org/10.1039/d2ra03506e Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Xiang, Xin
Zhao, Zeng-Xia
Zhang, Hong-Xing
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
title 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
title_full 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
title_fullStr 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
title_full_unstemmed 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
title_short 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
title_sort 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
topic Chemistry
url 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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