Cesium cation complexation by 25,27-dihydroxycalix[4]arene-crown-6: Computational study

The computation of equilibrium structure of complex 25,27-dihydroxycalix[4]arene-crown-6 (fixed in 1,3-alternate conformation) with cesium cation was carried out by the DFT method. It was shown, that its stability decreases with addition of water molecules into the cation coordination sphere. The distortion of macrobicyclic ligand conformation, caused by changing of phenolic rings position (not directly involved in interactions with crown-ether moiety) does not influence the stability of its complex with Cs+.