Abstract
By using quantum mechanical DFT calculations, the most probable structure of the bambus[6]uril·F− anionic complex species was derived. In this complex having C3 symmetry, the fluoride anion F−, included in the macrocyclic cavity, is bound by six weak C–H⋯F− hydrogen bonds between methine hydrogen atoms on the convex face of glycoluril units and the considered F− ion.
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