Theoretical AM1 Studies of Inclusion Complexes of Heptakis(2-0-hydroxypropyl)-beta-Cyclodextrins with Alkylated Phenols

摘要

Semiempirical Austin model I (AMI) calculations have been performed on 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.