Theoretical study on the complexation of the hexafluorophosphate, hexafluoroarsenate, and hexafluoroantimonate anions with dodecabenzylbambus[6] uril

Applying quantum chemical calculations, the most likely conformations of the anionic complex species dodecabenzylbambus[6]uril–PF6−, dodecabenzylbambus[6]uril–AsF6−, and dodecabenzylbambus[6]uril–SbF6− were found. In all these complexes, the considered anions, incorporated in the ligand cavity, are bound by hydrogen bonds between methine hydrogen atoms on the convex face of glycoluril units of the dodecabenzylbambus[6]uril ligand and fluorine atoms of the respective “central” anion. Moreover, the interaction energies of the investigated three anionic complexes were calculated. The absolute values of these calculated energies increase in the series of SbF6− < AsF6− < PF6−.