Abstract
Previously developed molecular mechanics program MMPP ( M olecular M echanics & P air P otential) for cation selective ligands was extended so that the anion binding capability of ligands can be examined quantitatively. In MMPP calculation, sum of steric energy and ion-ligand interaction energy is minimized for ion ligand complex. Steric energy part is evaluated by Allinger's MM2 force field and ion-ligand interaction energy part is evaluated by non-empirical atom pair potential newly prepared in this study. Complexations of three different anion selective ligands, a classical quarternary ammonium cation, a protonated(222)-cryptand, and a macrotricyclic cryptand, were examined by MMPP program. Both (222)-cryptand and macrotricyclic ligands showed a preference for Cl - over Br - while the quarternary ammonium cation showed an opposite tendency. These calculations agreed with experimentally observed selectivity for these ligands. It might be concluded from these results that this molecular modeling enables one to predict anion selectivity for a given molecule with a small amount of computer usage.
Published Version
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