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The Structure of Water Around a Macrocyclic Receptor: A Monte Carlo Study of the Hydration of 18-Crown-6 in Different Conformations

  • G. Ranghino
  • S. Romano
  • J. M. Lehn
  • G. Wipff
Part of the NATO ASI Series book series (NSSA, volume 126)

Abstract

The 18-crown-6 ether, a simple model for macrocyclic ion receptors and carriers is flexible, and displays several conformations in crystals, depending on the nature of its environment, and on the presence and nature of the complexed cation (1,2): e.g., the uncomplexed crown has Ci symmetry, the sodium and potassium complexes are Cl and D3d, respectively. Molecular mechanics calculations on the isolated macrocycle (3) indicate that Ci is the most stable form compared to D3d and Cl (ΔE =0, 1,9 kcal/ mole).

Keywords

Solvation Shell Water Network Hydration Energy Molecular Mechanic Calculation Dependent Electric Field 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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References

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Copyright information

© Springer Science+Business Media New York 1987

Authors and Affiliations

  • G. Ranghino
    • 1
    • 2
    • 3
  • S. Romano
    • 1
    • 2
    • 3
  • J. M. Lehn
    • 1
    • 2
    • 3
  • G. Wipff
    • 1
    • 2
    • 3
  1. 1.Montedison, G. DoneganiS.P.A.NovaraItaly
  2. 2.The Physics DeptThe UniversityPaviaItaly
  3. 3.Inst. Le BelStrasbourgFrance

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