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Theoretical study on the interaction of the ammonium cation with decamethylcucurbit[5]uril

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Abstract

By using quantum mechanical density functional theory (DFT) calculations, the most probable structure of the decamethylcucurbit[5]uril–NH4 + cationic complex species was derived. In this complex, the ammonium cation NH4 + is bound by one linear hydrogen bond and two bifurcated hydrogen bonds to the five carbonyl oxygens of the parent macrocyclic receptor. The interaction energy of the resulting cationic complex was found to be −372.0 kJ mol−1, which confirms the formation of this complex species.

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Acknowledgments

This work was supported by the Grant Agency of the 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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Authors and Affiliations

  1. Department of Physical Chemistry, Institute of Chemical Technology, Prague, Czech Republic

    Michal Bureš

  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. Michal Bureš
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  2. Emanuel Makrlík
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  3. Petr Vaňura
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Corresponding author

Correspondence to Emanuel Makrlík.

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Bureš, M., Makrlík, E. & Vaňura, P. Theoretical study on the interaction of the ammonium cation with decamethylcucurbit[5]uril. Monatsh Chem 145, 1243–1246 (2014). https://doi.org/10.1007/s00706-014-1182-0

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  • DOI: https://doi.org/10.1007/s00706-014-1182-0

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