Theoretical evaluation of some interactions in the system of acetylene-alkali metal hydroxide-DMSO |
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Authors: | N. M. Vitkovskaya V. B. Kobychev E. Yu. Larionova I. L. Zaitseva B. A. Trofimov |
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Affiliation: | (1) Irkutsk State University, Irkutsk, Russia;(2) A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Division, Russian Academy of Sciences, Moscow, Russia |
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Abstract: | Within the ab initio approach and with the use of density functional theory the formation of solvation shells of nondissociated alkali metals hydroxides of the corresponding cations and the hydroxide ion in dimethyl sulfoxide (DMSO) is studied. Complexes in which the alkali metal environment contains the coordinated acetylene molecule along with solvent molecules are considered. The coordination number of the hydroxide ion in DMSO is shown to be 4. It is demonstrated that solvated cations of alkali metals cannot form π-complexes with the acetylene molecule, whereas the introduction of molecular acetylene into the solvation sphere of nondissociated NaOH and KOH is possible. |
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Keywords: | alkali metals hydroxides cations hydroxide ion dimethyl sulfoxide acetylene coordination solvation ab initio calculations |
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