Quantum-Chemical Design of Cryptand-like Ditopic Salt Binders.

  title={Quantum-Chemical Design of Cryptand-like Ditopic Salt Binders.},
  author={S. T. Howard and D. Hibbs and A. J. Amoroso and J. Platts},
  journal={Journal of chemical theory and computation},
  volume={2 2},
Hartree-Fock, density functional, and MP2 methods are applied to the problem of designing neutral, bicyclic C3-symmetric cages incorporating interacting anion- and cation-binding sites which strongly bind NaCl as an ion contact pair. A large number of trial ligands L and their complexes L:NaCl are tested, with the focus on maximizing binding by (i) optimizing the cavity size and shape and (ii) varying the nature of the anion- and cation-binding functionalities. The corresponding complexes L:Cl… Expand
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