Discovery of a non classic host guest complexation mode in a β-cyclodextrin/propionic acid model.

A non-classic complexation mode was discovered upon spectroscopic, thermodynamic, crystallographic and computational studies of a b-cyclodextrin/propionic acid complex. A "fully immersed" complexation phenomenon, where both the guest's hydrophobic and polar moieties are located inside the host and are stabilized by it, was found and calculated as the most favorable configuration.