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

Abstract

By using quantum mechanical DFT calculations, the most probable structure of the bambus[6]uril-SH− anionic complex species was derived. In this complex having C 3 symmetry, the sulfur atom of the SH− anion, included in the macrocyclic cavity, is bound by 12 weak hydrogen bonds with 12 methine hydrogen atoms on the convex face of glycoluril units of the bambus[6]uril macrocycle. The interaction energy of the resulting anionic complex, involving the Boys–Bernardi counterpoise corrections of the basis set superposition error, was found to be −238.3 kJ/mol.