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Interactions of the β-cyclodextrin (β-CD) ligand with Na+, Cu+, Mg2+, Zn2+, and Al3+ cations were investigated using density functional theory modeling. The objective of this study was to give insight into the mechanism of cation complexation. Two groups of conformers were found. The first group preserved the initial orientation of glucopyranose residues inside the β-CD ligand. The mutual orientation...
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