Flipping hosts in hyperfine fields of paramagnetic guests

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Authors

NOVOTNÝ Jan CHYBA Jan HRUZÍKOVÁ Anna PIKULOVÁ Petra KURSIT Aliaksandra KNOR Michal MARKOVÁ Kateřina MAREK Jaromír JURČEK Pia Yasmine JURČEK Ondřej MAREK Radek

Year of publication 2023
Type Article in Periodical
Magazine / Source Cell Reports Physical Science
MU Faculty or unit

Central European Institute of Technology

Citation
Web DOI: 10.1016/j.xcrp.2023.101461
Doi http://dx.doi.org/10.1016/j.xcrp.2023.101461
Keywords NMR spectroscopy; magnetic properties; inclusion compound; host-guest system; cyclodextrinhyperfine interaction; molecular recognition; mode of binding
Attached files
Description Nuclear magnetic resonance (NMR) spectroscopy of paramagnetic systems is an advancing field that contributes to characterization of the structure and magnetism of molecules, molecular assemblies, biomolecules, and materials. In this account, we utilize the hyperfine field intrinsic to ruthenium(III) coordination compounds to uncover details of their supramolecular host-guest binding with cyclodextrins. We interpret perturbations of the 1H NMR shifts of the host to suggest the binding mode of the interaction. We demonstrate how the size of the cyclodextrin cavity and the structural modification of the guest affect whether the binding occurs through a head or tail portal of the cyclodextrin and attempt to explain the observed differences in terms of molecular shapes and the charge-distribution complementarity between the host and guest. Paramagnetic NMR spectroscopy of host-guest systems is shown to be a useful tool for supramolecular and structural chemists investigating modes of molecular encapsulation.
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