Accurate Prediction of Cucurbituril Binding Affinities from Guest Molecular Formulae

Chem. Sci., 2026, Accepted Manuscript DOI: 10.1039/D6SC00680A, Edge Article Josie Franks, Eric Masson The binding affinities of 24 ammonium salts were determined by isothermal titration calorimetry (ITC). The affinities were predicted with three empirical models that do not invoke the macrocycle explicitly. Once...