Theoretical study on the complexation of bambus[6]uril with the cyanate and thiocyanate anions

• DOI: 10.1007/s00706-012-0748-y
• Publication Date: 2012-04-02T08:19:16Z
• Authors: Petr Toman; Emanuel Makrlík; Petr Vaňura
• Keywords: 01 natural sciences; 0104 chemical sciences

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 C 3 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 units and the respective anion.