| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1311143 | Inorganica Chimica Acta | 2011 | 6 Pages |
Complex formation of MgCl2 with 2-(2-ethylhexyloxy)ethanol was studied by IR and NMR spectroscopic methods and molecular modeling to determine the binding mode of the alcohol to MgCl2. According to both experimental and theoretical studies, during the reaction of the alcohol and MgCl2, two alcohol molecules form an adduct with MgCl2 through the oxygen atoms of the alcohol and ether groups, giving rise to a chelated structure. Crystallization of the MgCl2/2-(2-ethylhexyloxy)ethanol complex was attempted by various methods. Toluene was used as solvent in the dissolution of MgCl2 in alcohol, and heptane was used to adjust the solubility of MgCl2 during the crystallization. Crystals piled up as thin plates. Single-crystal X-ray structure analysis revealed a chelated structure formed through the oxygen atoms of the ether and alcohol groups. Two water molecules are also bound to the magnesium, as seen in the IR spectrum of the crystals as well.
Graphical abstractComplex formation of MgCl2 with 2-(2-ethylhexyloxy)ethanol was studied with IR and NMR spectroscopic methods and with molecular modeling in order to find out binding mode of the alcohol to MgCl2. According to the experimental and theoretical studies, during the reaction of the alcohol and MgCl2, two alcohol molecules form an adduct with MgCl2 through the oxygen atoms of the alcohol and ether groups showing a chelated structure. Precipitation of the MgCl2/2-(2-ethylhexyloxy)ethanol adduct produced thin piled-up plate-shaped crystals. The single X-ray crystal structure (Figure) shows a chelated structure through the oxygen atoms of the ether and alcohol group.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► Dissolution of MgCl2 in 2-(2-ethylhexyloxy)ethanol with adduct formation. ► A chelated alkoxy ethanol structure in MgCl2/2-(2-ethylhexyloxy)ethanol adduct. ► Prediction of number of alcohols in the adduct on the basis of OH band shift in IR. ► Structural characterization of the adduct assisted by molecular modeling.
