[Beta]-Cyclodextrin inclusive interaction driven separation of organic compounds

A novel selective separation method for organic compounds, especially thermosensitive substances, has been proposed using unsubstituted β-cyclodextrin (β-CD) as a host and some alcohols and aldehydes as model guests in aqueous solution. The separation factors were evaluated from the extraction of an equimolar mixture of alcohol and aldehyde compounds. The inclusion equilibrium constants for several alcohols and aldehydes over β-CD have been calculated through their UV-vis spectra. The Gibbs free energy changes of β-CD/substrates complexes (...) have been calculated combined B3LYP/6-31G(d)//ONIOM2(B3LYP/6-31G(d):PM3) with semicontinuum solvation model. The difference of Gibbs free energy changes (...) for the inclusion complexes formed via the intermolecular weak interactions e.g., hydrogen bond and electrostatic interaction was the reason why alcohol and aldehyde compounds could be selectively separated. (ProQuest: ... denotes formulae/symbols omitted.)