A combined experimental and DFT study on the complexation of Mg2+ with beauvericin |
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| Authors: | E. Makrlík P. Toman P. Vaňura |
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| Affiliation: | 1.Faculty of Environmental Sciences,Czech University of Life Sciences, Prague,Prague 6,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,Prague 6,Czech Republic |
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| Abstract: | From extraction experiments and γ-activity measurements, the extraction constant corresponding to the equilibrium Mg2+(aq) + 1·Sr2+(nb) ⇆ 1·Mg2+(nb) + Sr2+(aq) taking place in the two-phase water–nitrobenzene system (1 = beauvericin; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log K ex (Mg2+, 1·Sr2+) = 0.0 ± 0.1. Further, the stability constant of the 1·Mg2+ complex in nitrobenzene saturated with water was calculated for a temperature of 25 °C as log βnb (1·Mg2+) = 9.1 ± 0.2. By using quantum mechanical DFT calculations, the most probable structures of the non-hydrated 1·Mg2+ and hydrated 1·Mg2+·3H2O complex species were predicted. |
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