X-ray crystallographic studies and molecular calculations on 1?1 inclusion complexes of cholic acid with acetophenone and its derivatives

Abstract

Molecular calculations were applied to four channel-type inclusion complexes of cholic acid (CA) with acetophenone or its derivatives (3′-, 4′-fluoroacetophenone and 2′-chloroacetophenone). According to the calculated results, both the total and van der Waals interaction energies between channel and included guests depend on the channel form determined by the guest species. Similarly, the channel form is responsible for the dipole moment of the channel. Further examination of the results suggests that dipole-dipole interaction does not play an important role in the determination of the guest orientation.