Experimental and theoretical studies of the inclusion complex of different linear aliphatic alcohols with cyclodextrins

Abstract Cyclodextrins are supramolecules widely used to help solubilization of hydrophobic molecules via host: guest complexation. To prepare the complexes, co-solvents like alcohols are mandatory and play an important role in the complexation process. In particular, the length of the aliphatic chain in primary linear alcohol can help the preparation and the stability of such complexes. The inclusion complexes of different linear aliphatic alcohols with beta cyclodextrin (βCD) were prepared. The resultant complexes were analyzed in solution by proton nuclear magnetic resonance spectroscopy ( 1 H NMR) and in the solid state by Differential Scanning Calorimetry (DSC) and powder X-ray diffraction (PXRD). Specific complexes are obtained in presence of alcohols longer than hexanol while the shorter alcohols act as a molecule of water solvent. Computations of energetic and thermodynamic properties followed by predictions of the more stable molecular structures for inclusion complexes by molecular modelling are in accordance with the experimental results.