0000000000672468
AUTHOR
Franziska Schoenebeck
Selective Synthesis of Z -Silyl Enol Ethers via Ni-Catalyzed Remote Functionalization of Ketones
Journal of the American Chemical Society : JACS 143(22), 8375-8380 (2021). doi:10.1021/jacs.1c01797
Accelerated dinuclear palladium catalyst identification through unsupervised machine learning.
Although machine learning bears enormous potential to accelerate developments in homogeneous catalysis, the frequent need for extensive experimental data can be a bottleneck for implementation. Here, we report an unsupervised machine learning workflow that uses only five experimental data points. It makes use of generalized parameter databases that are complemented with problem-specific in silico data acquisition and clustering. We showcase the power of this strategy for the challenging problem of speciation of palladium (Pd) catalysts, for which a mechanistic rationale is currently lacking. From a total space of 348 ligands, the algorithm predicted, and we experimentally verified, a number…
A Next‐Generation Air‐Stable Palladium(I) Dimer Enables Olefin Migration and Selective C−C Coupling in Air
Abstract We report a new air‐stable PdI dimer, [Pd(μ‐I)(PCy2 tBu)]2, which triggers E‐selective olefin migration to enamides and styrene derivatives in the presence of multiple functional groups and with complete tolerance of air. The same dimer also triggers extremely rapid C−C coupling (alkylation and arylation) at room temperature in a modular and triply selective fashion of aromatic C−Br, C−OTf/OFs, and C−Cl bonds in poly(pseudo)halogenated arenes, displaying superior activity over previous PdI dimer generations for substrates that bear substituents ortho to C−OTf.
CCDC 2064863: Experimental Crystal Structure Determination
Related Article: Julian H��ffel, Theresa Sperger, Ignacio Funes-Ardoiz, Jas Ward, Kari Rissanen, Franziska Schoenebeck|2021|Science|374|1134|doi:10.1126/science.abj0999
CCDC 2009560: Experimental Crystal Structure Determination
Related Article: Sinem Guven, Gourab Kundu, Andrea Weßels, Jas S. Ward, Kari Rissanen, Franziska Schoenebeck|2021|J.Am.Chem.Soc.|143|8375|doi:10.1021/jacs.1c01797
CCDC 2009558: Experimental Crystal Structure Determination
Related Article: Sinem Guven, Gourab Kundu, Andrea Weßels, Jas S. Ward, Kari Rissanen, Franziska Schoenebeck|2021|J.Am.Chem.Soc.|143|8375|doi:10.1021/jacs.1c01797
CCDC 2008108: Experimental Crystal Structure Determination
Related Article: Gourab Kundu, Theresa Sperger, Kari Rissanen, Franziska Schoenebeck|2020|Angew.Chem.,Int.Ed.|59|21930|doi:10.1002/anie.202009115
CCDC 2009557: Experimental Crystal Structure Determination
Related Article: Sinem Guven, Gourab Kundu, Andrea Weßels, Jas S. Ward, Kari Rissanen, Franziska Schoenebeck|2021|J.Am.Chem.Soc.|143|8375|doi:10.1021/jacs.1c01797
CCDC 2009559: Experimental Crystal Structure Determination
Related Article: Sinem Guven, Gourab Kundu, Andrea Weßels, Jas S. Ward, Kari Rissanen, Franziska Schoenebeck|2021|J.Am.Chem.Soc.|143|8375|doi:10.1021/jacs.1c01797