The influence of structural effects on the complexing ability of crown ethers. II. Cesium complexes formed by the ligands of the 18C6 type

Molecular mechanics computations were used to examine the structures and in teraction energies of cesium complexes formed by 9 hexadentate crown ether ligands with both aliphatic and aromatic side groups joined to the main mac rocyclic ring. In order to mimic the residual solvation of the complexed ca tion, two and four CH3OH molecules, respectively were incorporated into the complexes. Comparison of the resulting interaction energies to experimenta l data revealed the complex stability to be satisfactorily correlated with (E-int)(4,sdv), i.e. with the interaction energies proper for the clusters LCs+(CH3OH)(4), where L denotes a coronand molecule.