Molecular Modeling of Cyclodextrin-Guest Molecule Interactions

Abstract

Abstract Inclusion complexes formed with substituted aromatic compounds and ß-cyclodextrin were studied using molecular modeling techniques. Energies of the MM2 optimized structures were correlated with HPLC retention times. A direct correlation between the inclusion complex stability and the HPLC retention times for the bonded ß-cyclodextrin was found within a series of disubstituted aromatic compounds. Evidence for a secondary mechanism of separation was found.