Abstract
On the basis of extraction experiments and γ-activity measurements, the extraction constant corresponding to the equilibrium Cs+(aq)+A−(aq)+1(nb)⇄1·Cs+(nb)+A−(nb) occurring in the two-phase water–nitrobenzene system (1=hexaethyl calix[6]arene hexaacetate; A−=picrate, aq=aqueous phase, nb=nitrobenzene phase) was evaluated as log Kex (1·Cs+, A−)=6.8±0.1. Further, the very high stability constant of the 1·Cs+ complex in nitrobenzene saturated with water was calculated for a temperature of 25°C: log βnb (1·Cs+)=8.7±0.1. Finally, applying quantum mechanical DFT calculations, the most probable structure of the proven 1·Cs+ cationic complex species was derived. In the resulting complex, the “central” cation Cs+ is bound by six very strong bonding interactions to the corresponding six oxygen atoms of the parent ligand 1. The interaction energy of the considered 1·Cs+ complex was found to be −308.0kJ/mol, confirming the formation of this complex as well.
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