Will We Witness Enzymatic or Pd-(Oligopeptide) Catalysis in Suzuki Cross-Coupling Reactions?

11 January 2024, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


Despite the development of numerous advanced ligands for Pd-catalyzed Suzuki cross-coupling reactions, the potential of (oligo)peptides serving as ligands has remained largely unexplored. This study demonstrates, via DFT modeling, that (oligo)peptide ligands can exhibit superior activity compared to classic phosphines in these reactions. The utilization of natural amino acids such as Met, SeMet, and His offers strong binding of the Pd center, thereby ensuring substantial stability of the system. The increasing sustainability and economic viability of (oligo)peptide synthesis open new prospects for applying Pd-(oligo)peptide systems as greener catalysts. The feasibility of de novo engineering an artificial Pd-based enzyme for Suzuki cross-coupling is discussed, laying the groundwork for future innovations in catalytic systems.


Suzuki coupling
DFT modeling
Pd catalysts
artificial enzymes

Supplementary materials

Supporting Information
The supporting PDF file includes computational details and all reaction Gibbs free energies and free energies of activation.


Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.