Modes of Micromolar Host–Guest Binding of β-Cyclodextrin Complexes Revealed by NMR Spectroscopy in Salt Water

Multitopic supramolecular guests with finely tuned affinities toward widely explored cucurbit[n]urils (CBs) and cyclodextrins (CDs) have been recently designed tested as functional components of advanced systems. We employed various spacers between the adamantane cage a cationic moiety tool for tuning binding strength CB7 to prepare set model KCB7 Kβ-CD values (0.6–5.0) × 1010 M–1 (0.6–2.6) 106 M–1, respectively. These accessible adamantylphenyl-based motifs open way an outstanding affinity β-cyclodextrin. 1H NMR experiments performed in 30% CaCl2/D2O at 273 K along molecular dynamics simulations allowed us identify two arrangements guest@β-CD complexes. The approach, joining experimental theoretical methods, provided better understanding structure cyclodextrin complexes related recognition, which is highly important rational design drug delivery systems, sensors switches.