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Development of a Deactivation-Resistant Dialkylbiarylphosphine Ligand for Pd-Catalyzed Arylation of Secondary Amines

https://doi.org/10.1021/jacs.4c09667

Feng, Kaibo; Raguram, Elaine Reichert; Howard, James R; Peters, Ellyn; Liu, Cecilia; Sigman, Matthew S; Buchwald, Stephen L (October 2024, Journal of the American Chemical Society)

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Cu Oxamate-Promoted Cross-Coupling of α-Branched Amines and Complex Aryl Halides: Investigating Ligand Function through Data Science

https://doi.org/10.1021/acscatal.3c04566

Matthews, Adrian D.; Peters, Ellyn; Debenham, John S.; Gao, Qi; Nyamiaka, Maya D.; Pan, Jianping; Zhang, Li-Kang; Dreher, Spencer D.; Krska, Shane W.; Sigman, Matthew S.; et al (December 2023, ACS Catalysis)

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A Comprehensive Discovery Platform for Organophosphorus Ligands for Catalysis

https://doi.org/10.1021/jacs.1c09718

Gensch, Tobias; dos Passos Gomes, Gabriel; Friederich, Pascal; Peters, Ellyn; Gaudin, Théophile; Pollice, Robert; Jorner, Kjell; Nigam, AkshatKumar; Lindner-D’Addario, Michael; Sigman, Matthew S.; et al (January 2022, Journal of the American Chemical Society)

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Univariate classification of phosphine ligation state and reactivity in cross-coupling catalysis

https://doi.org/10.1126/science.abj4213

Newman-Stonebraker, Samuel H.; Smith, Sleight R.; Borowski, Julia E.; Peters, Ellyn; Gensch, Tobias; Johnson, Heather C.; Sigman, Matthew S.; Doyle, Abigail G. (October 2021, Science)

Chemists often use statistical analysis of reaction data with molecular descriptors to identify structure-reactivity relationships, which can enable prediction and mechanistic understanding. In this study, we developed a broadly applicable and quantitative classification workflow that identifies reactivity cliffs in 11 Ni- and Pd-catalyzed cross-coupling datasets using monodentate phosphine ligands. A distinctive ligand steric descriptor, minimum percent buried volume [% V bur (min)], is found to divide these datasets into active and inactive regions at a similar threshold value. Organometallic studies demonstrate that this threshold corresponds to the binary outcome of bisligated versus monoligated metal and that % V bur (min) is a physically meaningful and predictive representation of ligand structure in catalysis.
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