Abstract
By using quantum mechanical calculations, the most probable structure of the anionic complex species dodecabenzylbambus[6]uril–F− was derived. In this “asymmetrical” complex, the fluoride anion F−, included in the macrocyclic cavity, is bound by six weak C–H⋯F− hydrogen bonds between methine hydrogen atoms on the convex face of glycoluril units and the F− ion. The interaction energy, E(int), of the resulting anionic complex was found to be − 427.8 kJ mol−1, confirming also the formation of this complex species.
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Acknowledgements
This work was supported by the Grant Agency of Faculty of Environmental Sciences, Czech University of Life Sciences, Prague, project No.: 42900/1312/3114 entitled “Environmental Aspects of Sustainable Development of Society,” and by the Czech Ministry of Education, Youth, and Sports (project MSMT No.: 20/2015).
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Böhm, S., Vaňura, P. & Makrlík, E. Theoretical DFT study on the interaction of the fluoride anion with dodecabenzylbambus[6]uril. Monatsh Chem 153, 1155–1160 (2022). https://doi.org/10.1007/s00706-022-02981-1
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DOI: https://doi.org/10.1007/s00706-022-02981-1