Pascal Vermeeren, from the group of Prof. Dr. F. Matthias Bickelhaupt and Dr. Trevor A. Hamlin (VU Amsterdam) will visit Prof. Henry F. Schaefer III and Prof. Steven E. Wheeler, University of Georgia
The activation of small molecules by main-group elements has become a topic that has fascinated chemists ever since the seminal work of Philip P. Power in 2010. Metallylenes, the heavier Group 14 analogs of carbenes, are one type of main-group catalysts that have proven efficient to activate a variety of small molecules. Upon activation of a small molecule, these metallylene catalysts can then engage in follow up reactions. For instance, metallylene activation of H2 furnishes species that are potential candidates for viable transition metal-free hydrogenation catalysts. In this project, we aim to rationally design novel metallylene catalysts for the hydrogenation of a wide range of unsaturated bonds using state-of-the-art computational techniques. For the first time, the combined Activation Strain Model (ASM) of reactivity and the ‘An Automated Reaction Optimizer for New catalysts’ (AARON) approach will be employed to not only unravel the physical factors driving the hydrogenation reaction and to understand the trends in reactivity, but also to design novel, experimentally viable, metallylene catalysts that can be tested in the laboratory.