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On the basis of extraction experiments and γ-activity measurements, the extraction constant corresponding to the equilibrium Li
+
(aq) + 1·Na
+
(nb)
1·Li
+
(nb) + Na
+
(aq) taking part in the two-phase water-nitrobenzene system (1 = N,N,N',N'-tetracyclohexyl-1,2-phenylenedioxydiacetamide called Sodium ionophore III; aq = aqueous phase, nb = nitrobenzene phase) was determined as log K
ex
(Li
+
,1·Na
+
) = 0.7 ± 0.1. Further, the stability constant of the 1·Li
+
complex in nitrobenzene saturated with water was calculated for a temperature of 25 °C: log β
nb
(1·Li
+
) = 8.1 ± 0.2. Finally, applying quantum mechanical DFT calculations, the most probable structures of the nonhydrated 1·Li
+
and the hydrated 1·Li
+
·H
2
O cationic complex species were derived. In both of these complexes, the 'central' cation Li
+
is bound by four bonding interactions to the corresponding four oxygen atoms of the parent ligand 1. Besides, in case of the 1·Li
+
·H
2
O complex, the considered hydrated structure is stabilised by one water molecule bound to the 'central' lithium cation.