Abstract
By using extraction experiments and γ-activity measurements, the extraction constant corresponding to the equilibrium Ba2+(aq)+1⋅Sr2+(nb)⇄1⋅Ba2+(nb)+Sr2+(aq) occurring in the two-phase water–nitrobenzene system (1=antamanide; aq=aqueous phase, nb=nitrobenzene phase) was determined as logKex (Ba2+, 1⋅Sr2+)=0.2±0.1. Further, the stability constant of the 1⋅Ba2+ complex in nitrobenzene saturated with water was calculated for a temperature of 25°C: logβnb (1⋅Ba2+)=8.8±0.2. Finally, applying quantum mechanical DFT calculations, the most probable structure of the cationic complex species 1⋅Ba2+ was derived. In the resulting complex, the “central” cation Ba2+ is bound by six bond interactions to the corresponding six carbonyl oxygen atoms of the parent ligand 1. The interaction energy of the considered 1⋅Ba2+ complex was found to be −964.9kJ/mol, confirming the formation of this cationic species as well.
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