Zusammenfassung
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 ...
Zusammenfassung
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 from the picture which chemists currently use to describe ionic solvation. The theor. results are compared to available wide-angle neutron scattering data for the pure liq. and to small-angle neutron scattering data for the cryptate soln. This is the first integral equation study of mol. correlations in a real nonaq. electrolyte soln.
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