ABINITIO CALCULATIONS OF THE INTERACTION OF IONS WITH NEUTRAL LIGANDS .1. 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. © 1979 American Institute of Physics.