A Combined Experimental and Theoretical Study on the Complexation of Ag+ with a Hexaarylbenzene-Based Receptor |
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Authors: | E. Makrlík P. Toman P. Vaňura V. Kašička R. Rathore |
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Affiliation: | 1.Faculty of Applied Sciences,University of West Bohemia,Pilsen,Czech Republic;2.Institute of Macromolecular Chemistry,Academy of Sciences of the Czech Republic,Prague 6,Czech Republic;3.Department of Analytical Chemistry,Institute of Chemical Technology,Prague 6,Czech Republic;4.Institute of Organic Chemistry and Biochemistry,Academy of Sciences of the Czech Republic,Prague 6,Czech Republic;5.Department of Chemistry,Marquette University,Milwaukee,USA |
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Abstract: | From extraction experiments and γ-activity measurements, the exchange extraction constant corresponding to the equilibrium Ag+(aq) + 1⋅Cs+(nb) ⇆ 1⋅Ag+(nb) + Cs+(aq) taking part in the two-phase water–nitrobenzene system (where 1 = hexaarylbenzene-based receptor; aq = aqueous phase, nb = nitrobenzene phase) was evaluated to be log 10 K ex(Ag+, 1⋅Cs+) = −1.0±0.1. Further, the stability constant of the hexaarylbenzene-based receptor⋅Ag+ complex (abbreviation 1⋅Ag+) in nitrobenzene saturated with water, was calculated at a temperature of 25 °C: log 10 β nb(1⋅Ag+) = 5.5±0.2. By using quantum mechanical DFT calculations, the most probable structure of the 1⋅Ag+ complex species was solved. In this complex having C3 symmetry, the cation Ag+ synergistically interacts with the polar ethereal oxygen fence and with the central hydrophobic benzene ring via cation–π interaction. |
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