Optimization of phosphines for palladium catalyzed coupling reactions

About the topic:

Phosphines are ubiquitously used as ligands in palladium catalyzed coupling reactions. In particular, electron-rich phosphines have shown to be beneficial in this application due to their ability to accelerate the often rate-limiting oxidative addition. We have recently introduced the family of ylide-substituted phosphines, which owing to their strong donor ability perform excellently in many transformations with strong nucleophiles. However, difficulties were experienced with weak nucleophiles, with which transmetallation often becomes the slowest step within the catalytic cycle. This requires further tuning of the ligand design as well as reaction conditions such as the solvent and additional additives.

What they are looking for in students:

We are looking for students either interested in

a) the synthesis and application of new phosphine-based catalysts (requires experience in lab work including the handling of air-sensitive compounds and their characterization)

or

b) the in silico design of catalysts using predictions based on machine learning techniques (requires knowledge in DFT studies and programming (python))

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