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Extraction and DFT Study on the Complexation of Zn2+ with Beauvericin

Emanuel Makrlík, Petr Toman, Petr Vanŭra

Abstract


From extraction experiments and γ-activity measurements, the exchange extraction constant corresponding to the equilibrium Zn2+(aq) + 1 . Sr2+(nb) ⇔1 . Zn2+(nb) + Sr2+(aq) taking place in the two–phase water–nitrobenzene system (1 = beauvericin; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log Kex (Zn2+, 1 . Sr2+) = –0.3 ± 0.1. Further, the stability constant of the beauvericin – zinc complex (abbrev. 1 . Zn2+) in nitrobenzene saturated with water was calculated for a temperature of 25 °C: log βnb (1 . Zn2+) = 9.1 ± 0.2. Finally, by using quantum mechanical DFT calculations, the most probable structure of the 1 . Zn2+ complex species was predicted.


Keywords


Beauvericin, zinc cation, complexation, extraction and stability constants, water – nitrobenzene system, DFT, complex structure

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Copyright (c) 2013 Emanuel Makrlík, Petr Toman, Petr Vanŭra

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