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Structures of the doubly-linked isomeric βCD-xylylene conjugates 1–3 (Left) and 3D molecular models of the corresponding minima binding energy dimer (for 1 and 2) or monomer species (for 3) present in water solution (Right). Note that the aromatic ring (in green) orientation, relative to the CD cavity, shifts from cap-like to semi-open to fully open on moving from 1 to 3 (González-Álvarez et al., 2013; Neva et al., 2018).
