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Molecular solvent model for a cryptate solution in acetonitrile: a hypernetted chain study

Fries, P.H. ; Kunz, Werner ; Calmettes, P. ; Turq, P.



Abstract

Hypernetted chain calcns. are reported for pure liq. acetonitrile and for a 0.39 M acetonitrile soln. of cryptate K+ 222, ClO4-. The obtained mol. correlations between solvent and solute particles are discussed in detail. Acetonitrile correlations are very similar in the pure liq. and in the soln. The solvation geometries around the cations and the anions are surprisingly unsym. and hence far ...

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