Theoretical Study on the Protonation of Cucurbit[7]uril

Authors

  • Emanuel Makrlík Faculty of Environmental Sciences, Czech University of Life Sciences, Prague, Kamýcká 29, 165 21 Prague 6, Czech Republic
  • Petr Toman Institute of Macromolecular Chemistry, Academy of Sciences of the Czech Republic, Heyrovského sq. 2, 162 06 Prague 6, Czech Republic
  • Petr Vanŭra Department of Analytical Chemistry, Institute of Chemical Technology, Prague, Technická 5, 166 28 Prague 6, Czech Republic

Keywords:

Cucurbit[7]uril, protonation, H3O cation, DFT calculations, complex structures

Abstract

By using quantum mechanical DFT calculations, the most probable structures of the cucurbit[7]urilH3O+ and cucur-bit[7]uril'(H3O+)2 cationic complex species were derived. In these two complexes having a plane symmetry, each of the considered H3O+ cations is bound by relatively strong hydrogen bonds to the corresponding carbonyl oxygens of the parent cucurbit[7]uril macrocycle.

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Published

28.10.2013

Issue

Vol. 60 No. 2 (2013)

Section

Physical chemistry

License

Except where otherwise noted, articles in this journal are published under the Creative Commons Attribution 4.0 International License