A detailed understanding of reaction mechanisms is necessary to gain insight into the mode of action of a catalytic system. To this end, our research group employs computational studies to elucidate reaction mechanisms, quantify interactions and influences of ligands or solvents, and predict selectivities.

Selected publications:

N. Y. P. Kumar, T. Rogge, S. R. Yetra, A. Bechtoldt, E. Clot, L. Ackermann, "Mild Decarboxylative C–H Alkylation: Computational Insights for Solvent-Robust Ruthenium(II) Domino Manifold" Chem. Eur. J. 2017, 23, 17449–17453.

J. Loup, D. Zell, J. C. A. Oliveira, H. Keil, D. Stalke, L. Ackermann, "Asymmetric Iron-Catalyzed C–H Alkylation Enabled by Remote Ligand meta-Substitution" Angew. Chem. Int. Ed. 2017, 56, 14197–14201.

D. Zell, M. Bursch, V. Müller, S. Grimme, L. Ackermann, "Switch of C–H Activation Mechanism for Full Selectivity Control in Cobalt(III)-Catalyzed C–H Alkylations" Angew. Chem. Int. Ed. 2017, 56, 10378–10382.