Theoretical study on complexation of the perchlorate, permanganate, pertechnate and perrhenate anions with dodecabenzylbambus[6]uril

<p>By using quantum chemical calculations, the most probable structures of the anionic complex species dodecabenzylbambus[6]uril–ClO₄⁻, dodecabenzylbambus[6]uril–MnO₄⁻, dodecabenzylbambus[6]uril–TcO₄⁻ and dodecabenzylbambus[6]uril–ReO₄⁻ were derived. In these four complexes, 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. Further, the corresponding interaction energies of the investigated four anionic complexes were calculated; the absolute values of these calculated energies increase in the series of ReO₄⁻ < TcO₄⁻ < MnO₄⁻ < ClO₄⁻.