Mechanistic Studies of Heterobimetallic Complexes for Organometallic Catalysis

• Applicant: Professor Dr. Stefan Grimme
• Subject Area: Theoretical Chemistry: Molecules, Materials, Surfaces ; Inorganic Molecular Chemistry - Synthesis and Characterisation
• Term: since 2024
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 550221722

Catalyzed C-C cross-coupling reactions are among the most important methods in modern organic chemistry. However, the traditional cross-coupling catalysts, which are largely based on palladium, are expensive and unsustainable. Recently, nonprecious and earth-abundant base metals, such as nickel or cobalt, have become attractive. We propose to extend our DFT mechanistic studies to the function of bimetallic Ni/Co-group 13 complexes in C-X bond activation and further (catalytic) C-C bond-forming reactions. A state-of-the-art multi-level computational approach will be applied to explore the catalytic mechanisms in great detail. The studies are carried out in close collaboration with synthetic/experimental work.

• DFG Programme: Research Grants
• Co-Investigator: Professorin Connie Lu, Ph.D.