Schoenebeck Research Group

Organometallic Reactivity: Mechanistic Studies and Catalyst Design

Detailed mechanistic understanding is key to designing better catalysts. In catalysis, it is frequently challenging to obtain such mechanistic insights however, as cycles tend to be complex and key intermediates might not be experimentally detectable. Our group therefore makes use of a combined computational and experimental approach to answer mechanistic questions and design reactivities. Using this approach, the group has explored and discovered a number of reactivity phenomena in palladium, nickel and copper catalysis, relating to solvent, ligand, additive effects, and elucidation of the active catalytic species. The latest contributions were in the area of dinuclear palladium catalysis with oxidation state (I).

New Reactions

A number of the group's research activities are in experimental organic chemistry. The experiments are frequently inspired by our newly gained mechanistic insights, i.e. we perform experiments to test theoretical predictions and synthesize rationally designed catalysts. We also develop and discover novel transformations and explore their scope for synthetic applications. 

Computational Reactivity Studies & Design

Various computational studies are pursued within the group. The methodology applied ranges from QM, QM/MM to MM/MD & QM/MD methods. We address questions in relation to properties, mechanisms, selectivities or stereochemistry, primarily in the context of homogeneous catalysis. Several investigations are also collaboration with other groups from academia or industry on national and international level.