Quantitative Structure-Property Relationship:XXVII. Estimation of the Free Energy of Formation of Host-Guest Complexes of alpha-Cyclodextrin with Benzene Derivatives

摘要

A structure-property relationship was used to estimate the free energy of formation of host-guest complexes of a-cyclodextrin with monosubstituted benzene and phenol derivatives and with symmetrical 1,4-disubstituted benzene derivatives,in which various nonvalent interactions (hydrophobic,van der Waals,donor-acceptor)play a significant role.The calculated values are well consistent with the experiment.