Theoretical AM1 studies of inclusion complexes of heptakis(2-O-hydroxypropyl)-β-cyclodextrins with alkylated phenols
Corresponding Author
Ming-Ju Huang
Department of Chemistry, Computational Center for Molecular Structure and Interactions, Jackson State University, P.O. Box 17910, 1400 J. R. Lynch Street, Jackson, Mississippi 39217, USA
Department of Chemistry, Computational Center for Molecular Structure and Interactions, Jackson State University, P.O. Box 17910, 1400 J. R. Lynch Street, Jackson, Mississippi 39217, USASearch for more papers by this authorManyin Yi
Department of Chemistry, Computational Center for Molecular Structure and Interactions, Jackson State University, P.O. Box 17910, 1400 J. R. Lynch Street, Jackson, Mississippi 39217, USA
Search for more papers by this authorCorresponding Author
Ming-Ju Huang
Department of Chemistry, Computational Center for Molecular Structure and Interactions, Jackson State University, P.O. Box 17910, 1400 J. R. Lynch Street, Jackson, Mississippi 39217, USA
Department of Chemistry, Computational Center for Molecular Structure and Interactions, Jackson State University, P.O. Box 17910, 1400 J. R. Lynch Street, Jackson, Mississippi 39217, USASearch for more papers by this authorManyin Yi
Department of Chemistry, Computational Center for Molecular Structure and Interactions, Jackson State University, P.O. Box 17910, 1400 J. R. Lynch Street, Jackson, Mississippi 39217, USA
Search for more papers by this authorAbstract
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. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004
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