Theoretical study on the complexation of bambus[6]uril with the fluoride anion

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.