Theoretical AM1 studies of inclusion complexes of heptakis(2-O-hydroxypropyl)-β-cyclodextrins with alkylated phenols

Semiempirical Austin model I (AM1) calculations have been performed on A a family of inclusion complexes of heptakis(2-O-hydroxypropyl)-beta-cyclodextrin isomers derived from the 2-hydroxyl position (2HPbetaCD) and from the 6-hydroxyl position (6HPbetaCD) with alkylated phenol derivatives. From the stabilization energies and hydrogen bonding studies of the inclusion complexes of 2HPbetaCD and 6HPbetaCD with substituted phenols in head-first and tail-first positions, we found that the main driving forces for the formation of the inclusion complexes are from the van der Waals interactions. (C)2004 Wiley Periodicals, Inc.