Theoretical evaluation of some interactions in the system of acetylene-alkali metal hydroxide-DMSO

Autor:	Nadezhda M. Vitkovskaya, I. L. Zaitseva, E. Yu. Larionova, Boris A. Trofimov, Vladimir B. Kobychev
Rok vydání:	2009
Předmět:	Chemistry Coordination number Inorganic chemistry Ab initio Solvation Alkali metal Inorganic Chemistry Solvent chemistry.chemical_compound Acetylene Materials Chemistry Molecule Hydroxide Physical and Theoretical Chemistry
Zdroj:	Journal of Structural Chemistry. 50:18-26
ISSN:	1573-8779 0022-4766
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::3a13e2d7912faadc333de52bdb5ce3f7 https://doi.org/10.1007/s10947-009-0003-5 Zobrazit plný text záznamu Plný text ve formátu PDF