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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.

ABSTRACT: 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.

SUBMITTER: Xiang X 

PROVIDER: S-EPMC9477014 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature

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

Xiang Xin X   Zhao Zeng-Xia ZX   Zhang Hong-Xing HX  

RSC advances 20220915 40

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. ...[more]

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