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
- 1 February 1979
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 70 (3) , 1266-1274
- https://doi.org/10.1063/1.437564
Abstract
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.Keywords
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