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Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Editor-in-Chief: Rademann, Klaus

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Volume 221, Issue 4


A Combined Experimental and Theoretical Study on the Complexation of H3O+ with Hexaethyl Calix[6]arene Hexaacetate

J. Dybal / E. Makrlík / P. Vaňura / J. Lang
Published Online: 2009-09-25 | DOI: https://doi.org/10.1524/zpch.2007.221.4.519

From extraction experiments and γ-activity measurements, the extraction constant corresponding to the equilibrium H3O+(aq) + 1•Na+(nb) ⇔ 1•H3O+(nb) + Na+(aq) taking place in the two-phase water–nitrobenzene system (1 = hexaethyl calix[6]arene hexaacetate; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log Kex(H3O+,1•Na+) = 0.0± 0.1. Further, the stability constant of the 1•H3O+ complex in water saturated nitrobenzene was calculated for a temperature of 25°C as log βnb(1•H3O+) = 4.8 ± 0.1. By using quantum mechanical DFT calculations, the most probable structure of the 1•H3O+ complex species was predicted. In this complex, the hydroxonium ion H3O+ is bound partly to three carbonyl oxygen atoms by strong hydrogen bonds and partly to three alternate phenoxy oxygens by somewhat weaker hydrogen bonds.

Keywords: Hydroxonium Cation; Calixarene Compound; Water–Nitrobenzene system; DFT Study; Structure of Protonated Calixarene

About the article

Received: 2006-11-02

Accepted: 2007-01-24

Published Online: 2009-09-25

Published in Print: 2007-04-01

Citation Information: Zeitschrift für Physikalische Chemie, Volume 221, Issue 4, Pages 519–525, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: https://doi.org/10.1524/zpch.2007.221.4.519.

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