Theoretical study on the complexation of bambus[6]uril with the chloride, bromide, and iodide anions

Abstract

AbstractBy using quantum mechanical DFT calculations, the most probable structures of the bambus[6]uril·Cl − , bambus[6]uril·Br − , and bambus[6]uril·I − anionic complex species were derived. In these three complexes, each of the considered univalent halide anions, included in the center of the macrocyclic cavity, is bound by 12 weak C–H⋯X − (X − = Cl − , Br − , I − ) hydrogen bonds between methine hydrogen atoms on the convex face of the glycoluril units and the respective anion. The lengths of the C–H⋯X − hydrogen bonds increase in the order Cl − < Br − < I − .Graphical abstract[IMAGE]