Abstract

Quantum mechanical density functional theory (DFT) calculations were used to derive the most probable structure of the bambus[6]uril·Cs+I− electroneutral complex species. In this complex, the considered anion I−, included in the macrocyclic cavity, is bound by 12 weak hydrogen bonds between methine hydrogen atoms on the convex face of glycoluril units and the I− anion, whereas the cesium cation Cs+ interacts only with two carbonyl oxygen atoms of the parent macrocyclic receptor. The interaction energy of the resulting complex, involving the Boys–Bernardi counterpoise corrections of the basis set superposition error, was found to be −472.4 kJ/mol.

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