Molecular Dynamics Study of the Complexation of Luminescent Cations by Encapsulating Ligands With Bipyridine Units

Abstract

Based on MD simulations, the structures of Eu 3+ and EuCl 3 complexes of bipyridine-substituted calixarenes in different environments (in vacuo and in acetonitrile and water solutions) were modelled. The data account for the differences in their luminescence properties. The role of the calixarene platform, preorganization of the ligands, and an explicit account of counterions in different environments are analysed.