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

Fries, P.H., Kunz, Werner, Calmettes, P. and Turq, P. (1994) Molecular solvent model for a cryptate solution in acetonitrile: a hypernetted chain study. Journal of Chemical Physics 101 (1), pp. 554-577.

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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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Item type:Article
Date:1994
Institutions:Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry VI - Physical Chemistry (Solution Chemistry) > Prof. Dr. Werner Kunz
Identification Number:
ValueType
10.1063/1.468165DOI
Keywords:cryptate soln acetonitrile mol solvent model
Dewey Decimal Classification:500 Science > 540 Chemistry & allied sciences
Status:Published
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:Yes
Item ID:24638
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