Collect. Czech. Chem. Commun. 1985, 50, 2493-2508

Solvation of ions by dipolar aprotic solvents and water. A CNDO/2 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


Solvation of Li+, Be2+, Na+, Mg2+, and Al3+ ions has been studied in binary mixtures with dimethyl sulphoxide, dimethylformamide, acetonitrile and water, and in ternary mixtures of the organic solvents with water. The CNDO/2 quantum chemical method was used to calculate the energies of solvation, molecular structures and charge distributions for the complexes acetonitrile...ion (1:1, 2:1, 4:1), dimethyl sulphoxide...ion (1:1), dimethylformamide...ion (1:1), and acetonitrile (dimethyl sulphoxide, dimethylformamide)...ion...water (1:1:1).