Beilstein J. Org. Chem.2012,8, 2191–2201, doi:10.3762/bjoc.8.247
, “Gheorghe Asachi” Technical University of Iasi, 700050 Iasi, Romania Faculty of Chemistry, “Al. I. Cuza” University Iasi, Iasi 700506, Romania 10.3762/bjoc.8.247 Abstract The synthesis of the β-cyclodextrin/propiconazole nitrate inclusion complex and the advantages of the encapsulation of this drug were
recently reported, but the experimental data only partially revealed the structure of the supramolecular complex due to the limitations in understanding the intermolecular association mechanism. The present work describes the equilibrium molecular geometries of β-cyclodextrin/propiconazole and β
-cyclodextrin/protonated propiconazole, established by the AM1 and PM3 semi-empirical methods. The affinity between different parts of the guest molecule and the cyclodextrin cavity was studied considering that propiconazole possesses three residues able to be included into the host cavity through primary or
PDF
Graphical Abstract
Figure 1:
Schematic representation of the β-cyclodextrin (a) and propiconazole (b) molecules.