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

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Abstract

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.

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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”, by the Czech Ministry of Education, Youth, and Sports (project MSM 6046137307), and by the Czech Science Foundation (project P 205/10/2280). The computer time at the MetaCentrum (project LM 2010005), as well as at the Institute of Physics (computer Luna/Apollo), Academy of Sciences of the Czech Republic, is gratefully acknowledged.

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Authors and Affiliations

  1. Institute of Macromolecular Chemistry, Academy of Sciences of the Czech Republic, Prague, Czech Republic

    Petr Toman

  2. Faculty of Environmental Sciences, Czech University of Life Sciences, Prague, Czech Republic

    Emanuel Makrlík

  3. Department of Analytical Chemistry, Institute of Chemical Technology, Prague, Czech Republic

    Petr Vaňura

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  1. Petr Toman
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  2. Emanuel Makrlík
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  3. Petr Vaňura
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Correspondence to Emanuel Makrlík.

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Toman, P., Makrlík, E. & Vaňura, P. Bambus[6]uril as a ditopic ion-pair molecular receptor for Cs+I− . Monatsh Chem 143, 1365–1368 (2012). https://doi.org/10.1007/s00706-012-0806-5

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  • DOI: https://doi.org/10.1007/s00706-012-0806-5

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