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Theoretical study on the complexation of the cesium cation with dibenzo-18-crown-6

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Abstract

By using quantum mechanical calculations, the most probable structures of free dibenzo-18-crown-6 ligand and the cationic complex species of Cs+ both with one and with two dibenzo-18-crown-6 ligands were derived. In these two complexes, the “central” cation Cs+ is bound by strong bond interactions to the corresponding ethereal oxygen atoms of the parent crown ligand.

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Acknowledgments

This work was supported by the Czech Ministry of Education, Youth, and Sports (projects MSM 4977751303 and MSM 6046137307) and by the Czech Science Foundation (project P205/10/2280). The computer time at the MetaCentrum (project MSM 6383917201), 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 Applied Sciences, University of West Bohemia, Pilsen, Czech Republic

    Emanuel Makrlík

  3. Department of Analytical Chemistry, Faculty of Chemical Engineering, 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 complexation of the cesium cation with dibenzo-18-crown-6. Monatsh Chem 142, 569–571 (2011). https://doi.org/10.1007/s00706-011-0490-x

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  • DOI: https://doi.org/10.1007/s00706-011-0490-x

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