Abstract
From extraction experiments and γ-activity measurements, the extraction constant corresponding to the equilibrium HL+(aq)+1·Cs+(nb)⇔1·HL+(nb)+Cs+(aq) taking place in the two-phase water–nitrobenzene system (HL+=protonated tyramine, 1=hexaarylbenzene-based receptor; aq=aqueous phase, nb=nitrobenzene phase) was evaluated as logKex(HL+, 1·Cs+)=−0.3±0.1. Further, the stability constant of the 1·HL+ complex in nitrobenzene saturated with water was calculated for a temperature of 25°C as logβnb(1·HL+)=4.7±0.2. Finally, by using quantum mechanical DFT calculations, the most probable structure of the 1·HL+ complex species was predicted. In the resulting “asymmetrical” cationic complex 1·HL+, the cation HL+ synergistically interacts with the polar ethereal oxygen fence by means of the corresponding three H-bonds and with the central hydrophobic benzene bottom of the parent receptor 1 via cation – π interaction.
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