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The Activating Effect of Strong Acid for Pd-Catalyzed Directed C-H Activation by Concerted Metalation-Deprotonation Mechanism.

ABSTRACT: A computational study on the origin of the activating effect for Pd-catalyzed directed C-H activation by the concerted metalation-deprotonation (CMD) mechanism is conducted. DFT calculations indicate that strong acids can make Pd catalysts coordinate with directing groups (DGs) of the substrates more strongly and lower the C-H activation energy barrier. For the CMD mechanism, the electrophilicity of the Pd center and the basicity of the corresponding acid ligand for deprotonating the C-H bond are vital to the overall C-H activation energy barrier. Furthermore, this rule might disclose the role of some additives for C-H activation.

SUBMITTER: Jiang H

PROVIDER: S-EPMC8271562 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature

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The Activating Effect of Strong Acid for Pd-Catalyzed Directed C-H Activation by Concerted Metalation-Deprotonation Mechanism.

Jiang Heming H Sun Tian-Yu TY

Molecules (Basel, Switzerland) 20210704 13

A computational study on the origin of the activating effect for Pd-catalyzed directed C-H activation by the concerted metalation-deprotonation (CMD) mechanism is conducted. DFT calculations indicate that strong acids can make Pd catalysts coordinate with directing groups (DGs) of the substrates more strongly and lower the C-H activation energy barrier. For the CMD mechanism, the electrophilicity of the Pd center and the basicity of the corresponding acid ligand for deprotonating the C-H bond ar ...[more]

PMID: 34279422

Similar Datasets

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Project description: Not available

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