13C NMR spectroscopic analyses of Cs symmetric guest molecules in the cyclodextrin host cavity, combined with molecular modelling and solid-state X-ray analysis, provides a detailed description of the spatial arrangement of cyclodextrin host-guest complexes in solution. The chiral cavity of the cyclodextrin molecule creates an anisotropic environment for the guest molecule resulting in a splitting of its prochiral carbon signals in 13C NMR spectra. This signal split can be correlated to the distance of the guest atoms from the wall of the host cavity and to the spatial separation of binding sites preferred by pairs of prochiral carbon atoms. These measurements complement traditional solid-state analyses, which rely on the crystallization of host-guest complexes and their crystallographic analysis.

Department of Inorganic Chemistry Faculty of Science Charles University Hlavova 8 128 43 Praha Czech Republic

Department of Organic Chemistry Faculty of Science Charles University Hlavova 8 128 43 Praha Czech Republic

Institute of Physics Faculty of Mathematics and Physics Charles University Ke Karlovu 2026 5 121 16 Praha Czech Republic

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