Correction to N-Heterocyclic Carbene Ligand-Controlled Chemodivergent Suzuki–Miyaura Cross Coupling

Ibsen, Grace M.; Reeves, Emily K.; Humke, Jenna N.; Neufeldt, Sharon R.

doi:10.1021/acs.joc.2c02237

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2023

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“…Given we used Pd(PCy3) selectivity in Pd-catalyzed coupling, many of which are related to ligand and/or solvent identity, and their impacts on Pd speciation. 70,71,[129][130][131][132][133] Future work in QSRR modeling for oxidative addition must therefore endeavor to capture these ligand/solvent/speciation effects.…”

Section: Datasets From High-throughput Experimentationmentioning

confidence: 99%

Organopalladium Catalysis as a Proving Ground for Data-Rich Approaches to Reaction Development and Quantitative Predictions

Lu,

Leitch

2023

Preprint

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With the advent of high-throughput methods for both computation and experimentation, data-rich approaches to discovering and understanding chemical reactions are becoming ever more central to catalysis research. Organopalladium catalysis is at the forefront of these new approaches, providing a rich proving ground for method development and validation. This critical Perspective discusses a number of recent case studies from academic and industrial laboratories that illustrate how to generate, analyze, and correlate large data sets for quantitative predictions of reactivity and selectivity. Both the power and potential pitfalls of these approaches are discussed, as are the opportunities for both practical predictions and fundamental mechanistic insights.

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