Bambus[6]uril as a ditopic ion-pair molecular receptor for Gs~+I~-

摘要

Quantum mechanical density functional theory (DFT) calculations were used to derive the most probable structure of the bambus[6]uril·Cs~+I~- electroneutral complex species. In this complex, the considered anion I~-, 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 I~- anion, whereas the cesium cation Cs~+ interacts only with two carbonyl oxygen atoms of the parent macrocyclic receptor. The interaction energy of the resulting complex, involving the Boys-Bernardi counterpoise corrections of the basis set superposition error, was found to be —472.4 kJ/mol.