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Theoretical study on the protonation of bambus[6]uril

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Abstract

Quantum mechanical density functional theory (DFT) calculations were used to derive the most probable structures of the bambus[6]uril·H3O+ and bambus[6]uril·(H3O+)2 cationic complex species. In these two complexes, each of the considered H3O+ ions is bound by three strong linear hydrogen bonds to the three corresponding carbonyl oxygens of the parent macrocyclic receptor.

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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

Authors
  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. Theoretical study on the protonation of bambus[6]uril. Monatsh Chem 143, 373–376 (2012). https://doi.org/10.1007/s00706-011-0682-4

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  • DOI: https://doi.org/10.1007/s00706-011-0682-4

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