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.
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.