A b i n i t i o calculations of the interaction of ions with neutral ligands: I. Pair potentials for Na+/ether, Na+/thioether, and Na+/amide systems

Atom pair potentials are obtained from ab initio SCF-LCAO-MO calculations for model complexes of Na+ with a thioether, ethers, and amides. The SCF-LCAO-MO interaction energies for 600 complexes of Na+ with such ionophores were fitted with a simple analytical potential. The analysis of the inter- and intramolecular atom-pair interactions indicates that Na+/ionophore binding is primarily due to the polarization of the model compound in the field of of the sodium ion.