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Updated: Jul 20, 2026

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
Published on: February 15, 2016
Calixarenes as hosts for ammonium cations: a quantum chemical study and mass-spectrometric investigations
Alexander B Rozhenko1, Wolfgang W Schoeller, Matthias C Letzel
1Fakultät für Chemie, Universität Bielefeld, 33615 Bielefeld, Germany.
Abstract:
Host-guest complexes of tetramethylcavitand with different ammonium cations were investigated by using a quantum chemical method at the density functional level (BP86, B3 LYP). The NH4+ cation is strongly bound to the host. Increasing methyl substitution at the cation decreases its inclination towards the complex formation. The calculated data are in line with results from electrospray ionization mass spectrometry (ESI-MS) experiments. They reveal stable aggregates only for the NH4+ cation and for the primary alkylammonium cations.
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