S. Filipek et al., The influence of structural effects on the complexing ability of crown ethers. II. Cesium complexes formed by the ligands of the 18C6 type, MAIN GR MET, 23(11), 2000, pp. 683-689
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.