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Quantum mechanical density functional theory (DFT) calculations were used to derive the most probable structures of the bambus[6]uril·OCN− and bambus[6]uril·SCN− anionic complex species. In these two C3 symmetric complexes, each of the two considered anions, included in the macrocyclic cavity, is bound by 12 weak hydrogen bonds between methine hydrogen atoms on the convex face of glycoluril...
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