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• W2068756985 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 secondary hydroxyl rims. The results have revealed that the most stable complex is formed when the azole residue of the propiconazole enters the cavity of the cyclodextrin through the narrow hydroxyl’s rim." @default.
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• W2068756985 date "2012-12-17" @default.
• W2068756985 modified "2023-10-14" @default.
• W2068756985 title "Theoretical study on β-cyclodextrin inclusion complexes with propiconazole and protonated propiconazole" @default.
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• W2068756985 doi "https://doi.org/10.3762/bjoc.8.247" @default.
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