Abstract
On the basis of extraction experiments and γ-activity measurements, the extraction constant corresponding to the equilibrium H3O+(aq)+1⋅Na+(nb)⇆1⋅H3O+(nb)+Na+(aq) occurring in the two-phase water–nitrobenzene system (1=sodium ionophore III; aq=aqueous phase, nb=nitrobenzene phase) was determined as logKex (H3O+, 1⋅Na+)=0.0±0.1. Further, the stability constant of the 1⋅H3O+ complex in nitrobenzene saturated with water was calculated for a temperature of 25°C: logβnb(1⋅H3O+)=6.4±0.2. Finally, by using quantum mechanical DFT calculations, the most probable structure of the cationic complex species 1⋅H3O+ was derived. In the resulting complex, the “central” cation H3O+ is bound by two linear hydrogen bonds and one bifurcated hydrogen bond to the corresponding four oxygens of the parent ligand 1. The interaction energy of the considered 1⋅H3O+ complex was found to be −556.6kJ/mol, confirming also the formation of this cationic species.
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