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Combined Theoretical and Experimental Study of the Complexation of a Hexaarylbenzene-Based Receptor with the Potassium Cation |
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| Authors: | Sille Ehala Petr Toman Emanuel Makrlík Rajendra Rathore Václav Ka?i?ka |
| Affiliation: | 1. Institute of Organic Chemistry and Biochemistry, v.v.i., Academy of Sciences of the Czech Republic, Flemingovo n??m. 2, 166 10, Prague 6, Czech Republic 2. Institute of Macromolecular Chemistry, v.v.i., Academy of Sciences of the Czech Republic, Heyrovsk??ho n??m. 2, 162 06, Prague 6, Czech Republic 3. Faculty of Enviromental Sciences, Czech University of Life Sciences Prague, Kamyck?? 129, 165 21, Prague 6, Czech Republic 4. Department of Chemistry, Marquette University, P. O. Box 1881, Milwaukee, Wisconsin, 53201-1881, USA |
| Abstract: | In this study, non-covalent binding interactions of the hexaarylbenzene-based receptor (R) with the potassium cation have been investigated. Employing quantum mechanical density functional theory calculations, the most probable structure of the KR + complex species was predicted. In this complex, the K+ cation synergistically interacts with the polar ethereal oxygen fence and with the central hydrophobic benzene bottom via cation?C?? interaction. The strength of the KR + complex was evaluated experimentally by affinity capillary electrophoresis. From the dependence of the effective electrophoretic mobility of the receptor R on the concentration of the potassium ion in the background electrolyte, the thermodynamic binding (stability, association) constant (K KR) of the KR + complex in methanol was evaluated as log10?K KR?=?3.20?±?0.22. |
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