A1 Journal article (refereed)
Machine Learning-Guided Development of Trialkylphosphine Ni(I) Dimers and Applications in Site-Selective Catalysis (2023)

Karl, T. M., Bouayad-Gervais, S., Hueffel, J. A., Sperger, T., Wellig, S., Kaldas, S. J., Dabranskaya, U., Ward, J. S., Rissanen, K., Tizzard, G. J., & Schoenebeck, F. (2023). Machine Learning-Guided Development of Trialkylphosphine Ni(I) Dimers and Applications in Site-Selective Catalysis. Journal of the American Chemical Society, 145(28), 15414-15424. https://doi.org/10.1021/jacs.3c03403

JYU authors or editors

Publication details

All authors or editorsKarl, Teresa M.; Bouayad-Gervais, Samir; Hueffel, Julian A.; Sperger, Theresa; Wellig, Sebastian; Kaldas, Sherif J.; Dabranskaya, Uladzislava; Ward, Jas S.; Rissanen, Kari; Tizzard, Graham J.; et al.

Journal or seriesJournal of the American Chemical Society



Publication year2023

Publication date06/07/2023


Issue number28

Pages range15414-15424

PublisherAmerican Chemical Society (ACS)

Publication countryUnited States

Publication languageEnglish


Publication open accessNot open

Publication channel open access

Publication is parallel published (JYX)https://jyx.jyu.fi/handle/123456789/93514


Owing to the unknown correlation of a metal’s ligand and its resulting preferred speciation in terms of oxidation state, geometry, and nuclearity, a rational design of multinuclear catalysts remains challenging. With the goal to accelerate the identification of suitable ligands that form trialkylphosphine-derived dihalogen-bridged Ni(I) dimers, we herein employed an assumption-based machine learning approach. The workflow offers guidance in ligand space for a desired speciation without (or only minimal) prior experimental data points. We experimentally verified the predictions and synthesized numerous novel Ni(I) dimers as well as explored their potential in catalysis. We demonstrate C–I selective arylations of polyhalogenated arenes bearing competing C–Br and C–Cl sites in under 5 min at room temperature using 0.2 mol % of the newly developed dimer, [Ni(I)(μ-Br)PAd2(n-Bu)]2, which is so far unmet with alternative dinuclear or mononuclear Ni or Pd catalysts.


Free keywordscatalysis; hydrocarbons; ligands; oligomers; palladium

Contributing organizations

Ministry reportingYes

Reporting Year2023

JUFO rating3

Last updated on 2024-03-07 at 01:45