Modelling supramolecular catalysis: Methods and Applications

When: 12 – May 14, 2024
Where: CECAM-FR-MOSER, Paris, France

Supramolecular objects are all around us and are the basis of life, but artificial ones are more recent. While research in this field was originally focusing on building these complexes, current research focuses on using them as tools for performing reactions,preferably in a catalytic manner. One of the key ideas in the field is to mimic enzymes, characterized by an active site with a network of precise interactions.[1],[2],[3] An artificial cage constituted by hydrogen bonds, ionic interactions or metal-ligand bonding, among others, is thus at the core of supramolecular catalysis.

Modeling the catalytic processes at work in such systems is a challenging problems for a number of reasons. First, even if the structure under scrutiny has been characterized by spectroscopic means, the system can be fluxional in solution or during the catalytic events. Thus, it requires to adjust the computational methodolgy.[4] Second, the size of the supramolecular systems is largely above what can be treated with standard quantum chemical procedures, requiring to adjust and benchmark the ones used to decipher the catalytic events.[5] It shall be noted here that the methods used in computational enzymology (QM/MM; force field; sampling…) cannot be directly transferred to the modeling of supramolecular catalysis for various reasons. For example, QM/MM requires to cut bonds between QM and MM areas, which can be problematic in a interlocked system coupled by multiple hydrogen bonds.[6] Third, even if the catalysis at work has already been described outside the supramolecular environnment, it is not always straightforward to transfer the knowledge gained to the current situation.  For example, it has been shown that the shape of the supramolecular cavity, in this case a functionalized cyclodextrin, can switch the mechanism from the classical one to a totally new one.[7]

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[1] J. Meeuwissen, J. Reek, Nature. Chem., 2, 615-621 (2010)
[2] R. Ham, C. Nielsen, S. Pullen, J. Reek, Chem. Rev., 123, 5225-5261 (2023)
[3] M. Yoshizawa, M. Tamura, M. Fujita, Science, 312, 251-254 (2006)
[4] T. Piskorz, V. Martí-Centelles, T. Young, P. Lusby, F. Duarte, ACS Catal., 12, 5806-5826 (2022)
[5] T. Young, V. Martí-Centelles, J. Wang, P. Lusby, F. Duarte, J. Am. Chem. Soc., 142, 1300-1310 (2019)
[6] H. Daver, J. Harvey, J. Rebek, F. Himo, J. Am. Chem. Soc., 139, 15494-15503 (2017)
[7] P. Zhang, J. Meijide Suárez, T. Driant, E. Derat, Y. Zhang, M. Ménand, S. Roland, M. Sollogoub, Angew. Chem., 129, 10961-10965 (2017)

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