A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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-tekijät tai -toimittajat
Julkaisun tiedot
Julkaisun kaikki tekijät tai toimittajat: Karl, 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.
Lehti tai sarja: Journal of the American Chemical Society
ISSN: 0002-7863
eISSN: 1520-5126
Julkaisuvuosi: 2023
Ilmestymispäivä: 06.07.2023
Volyymi: 145
Lehden numero: 28
Artikkelin sivunumerot: 15414-15424
Kustantaja: American Chemical Society (ACS)
Julkaisumaa: Yhdysvallat (USA)
Julkaisun kieli: englanti
DOI: https://doi.org/10.1021/jacs.3c03403
Julkaisun avoin saatavuus: Ei avoin
Julkaisukanavan avoin saatavuus:
Julkaisu on rinnakkaistallennettu (JYX): https://jyx.jyu.fi/handle/123456789/93514
Tiivistelmä
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.
YSO-asiasanat: katalyysi; hiilivedyt; ligandit; oligomeeri; palladium
Vapaat asiasanat: catalysis; hydrocarbons; ligands; oligomers; palladium
Liittyvät organisaatiot
OKM-raportointi: Kyllä
Raportointivuosi: 2023
Alustava JUFO-taso: 3
