Abstract
By using quantum mechanical DFT calculations, the most probable structures of the bambus[6]uril—CH3SO −3 and bambus[6]uril—CF3SO −3 anionic complex species were derived. In these two complexes having C 3 symmetry, 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.
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Acknowledgments
This work was supported by the Grant Agency of Faculty of Environmental Sciences, Czech University of Life Sciences, Prague, Project No.: 42900/1312/3114 “Environmental Aspects of Sustainable Development of Society”, and by the Czech Ministry of Education, Youth, and Sports (Project MSM 6046137307).
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Makrlík, E., Toman, P. & Vaňura, P. Theoretical study on the complexation of bambus[6]uril with the methanesulfonate and trifluoromethanesulfonate anions. Monatsh Chem 146, 1609–1612 (2015). https://doi.org/10.1007/s00706-015-1417-8
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DOI: https://doi.org/10.1007/s00706-015-1417-8