For citation:
Mushtakova S. P., Monakhova Y. B., Varlamova T. M. A Quantum Chemical Study of the Alkaline Metal Complexes with Some Aprotic Solvents. Izvestiya of Saratov University. Chemistry. Biology. Ecology, 2008, vol. 8, iss. 1, pp. 12-15.
A Quantum Chemical Study of the Alkaline Metal Complexes with Some Aprotic Solvents
The structure of complexes of lithium, sodium, and potassium cations with molecules of several aprotic solvents (diethyl carbonate, dimethyl sulfoxide, and dimethyl formamide) was studied by means of the density functional method. Changes in the geometry and electronic structure of the solvent molecules at their coordination with an alkaline metal ion are considered. A significant donor-acceptor character of the bond between the alkaline metal cation and an oxygen atom of the solvent molecule is shown. The corresponding bond energies, vibration spectra, and zero vibration energies of both donor and complex molecules were calculated.
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