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Conformations of cryptand K 2.2.2BB and its complexes with potassium ion have been studied in this work by the density functional method. It is shown that along with the conformation of minimum energy there are several other stable conformations for both cryptand and its cation complex, with the potassium ion displaced to the periphery of the cavity in the latter case. The reason for this redistribution is the interaction with p-systems of benzene rings. The solvent effect on the conformer populations has been studied in the CPCM approximation. Cryptand complex conformer solvation selectivity has been found, which results in the dominance of one conformer with the minimum energy.

Conformational Manifold of Cryptand K 2.2.2.BB and Its Complex with Potassium Ion