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Monatshefte für Chemie - Chemical Monthly

, Volume 138, Issue 6, pp 541–543 | Cite as

Contribution to the Protonation of a Calix[4]arene: DFT Calculated Structure of Protonated p-tert-Butylcalix[4]arenetetrakis(N,N-diethylacetamide)

  • Jiří Dybal
  • Emanuel Makrlík
  • Petr VaňuraEmail author
Article

Summary.

By using DFT calculations, the most probable structure of the p-tert-butylcalix[4]arenetetrakis(N,N-diethylacetamide) · H3O+ complex species was derived. In this complex, the hydroxonium ion H3O+ is predominantly bound by strong hydrogen bonds to three phenoxy oxygens of the ligand and partly to the remaining phenoxy oxygen atom by two somewhat weaker hydrogen bonds. Besides, the H3O+ cation is also bound to two carbonyl oxygens of the mentioned ligand by further two weaker hydrogen bonds.

Keywords. Calixarenes; Macrocycles; Protonation; DFT; Structure. 

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Copyright information

© Springer-Verlag 2007

Authors and Affiliations

  1. 1.Academy of Sciences of the Czech RepublicInstitute of Macromolecular ChemistryPragueCzech Republic
  2. 2.Faculty of Applied SciencesUniversity of West BohemiaPilsenCzech Republic
  3. 3.Institute of Chemical TechnologyPragueCzech Republic

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