Theoretical study on the complexation of bambus[6]uril with the methanesulfonate and trifluoromethanesulfonate anions

Abstract

By using quantum mechanical DFT calculations, the most probable structures of the bambus[6]uril—CH3SO 3 − and bambus[6]uril—CF3SO 3 − anionic complex species were derived. In these two complexes having C 3 symmetry, each of the considered anions, 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 respective anion.