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

Authors

  • Emanuel Makrlík Faculty of Environmental Sciences, Czech University of Life Sciences, Prague, Kamýcká 129, 165 21 Prague 6, Czech Republic
  • Petr Toman Institute of Macromolecular Chemistry, Academy of Sciences of the Czech Republic, Heyrovského sq. 2, 162 06 Prague 6, Czech Republic
  • Petr Vanŭra Department of Analytical Chemistry, Institute of Chemical Technology, Prague, Technická 5, 166 28 Prague 6, Czech Republic

Keywords:

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

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.

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Published

13.01.2014

Issue

Vol. 60 No. 4 (2013)

Section

Physical chemistry

License

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