Abstract
From extraction experiments and γ-activity measurements, the exchange extraction constant corresponding to the equilibrium Ca2+(aq) + 1·Sr2+(nb) ⇔ 1·Ca2+(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(Ca2+, 1·Sr2+) = 1.1 ± 0.1. Further, the stability constant of the 1·Ca2+ complex in nitrobenzene saturated with water was calculated for a temperature of 25 °C: log βnb(1·Ca2+) = 10.1 ± 0.2. Finally, by using quantum mechanical density functional level of theory calculations, the most probable structures of the non-hydrated 1·Ca2+ and hydrated 1·Ca2+·H2O complex species were predicted.
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