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 family of inclusion complexes of heptakis(2‐O‐hydroxypropyl)‐β‐cyclodextrin isomers derived from the 2‐hydroxyl position (2HPβCD) and from the 6‐hydroxyl position (6HPβCD) with alkylated phenol derivatives. From the stabilization energies and hydrogen bonding studies of the inclusion complexes of 2HPβCD and 6HPβCD 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.