Collect. Czech. Chem. Commun. 1987, 52, 6-13

Ion solvation by dipolar aprotic solvents. An ab initio study

Petr Kyselkaa, Zdeněk Havlasb and Ivo Slámaa

a Institute of Inorganic Chemistry, Czechoslovak Academy of Sciences, 160 00 Prague 6
b Institute of Organic Chemistry and Biochemistry, Czechoslovak Academy of Sciences, 166 10 Prague 6


The paper deals with the solvation of Li+, Be2+, Na+, Mg2+, and Al3+ ions in dimethyl sulphoxide, dimethylformamide, acetonitrile, and water. The ab initio quantum chemical method was used to calculate the solvation energies, molecular structures, and charge distributions for the complexes water···ion, acetonitrile···ion, dimethyl sulphoxide···ion, and dimethylformamide···ion. The interaction energies were corrected for the superposition error. Complete geometry optimization was performed for the complex water···ion. Some generalizations are made on the basis of the results obtained.