The Structure of Water Around a Macrocyclic Receptor: A Monte Carlo Study of the Hydration of 18-Crown-6 in Different Conformations
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).
KeywordsSolvation Shell Water Network Hydration Energy Molecular Mechanic Calculation Dependent Electric Field
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