An ab initio molecular orbital study of the grignard reagents CH3MgCl and [CH3MgCl]2: The Schlenk equilibrium |
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Authors: | Jeffrey Axten Jennifer Troy Peter Jiang Mendel Trachtman Charles W. Bock |
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Affiliation: | (1) Department of Chemistry, Philadelphia College of Textiles and Science, 19144 Philadelphia, Pennsylvania |
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Abstract: | Ab initio molecular orbital calculations are used to study the modified Schlenk equilibrium: 2RMgCl (RMgCl)2 MgR2 + MgCl2 Mg(Cl2)MgR2 with R=H and CH3. In the absence of any solvents, calculations indicate that the formation of the various possible bridged dimers (RMgCl)2 is substantially exothermic. However, using dimethylether as a model solvent, we show that the formation of the dimer (Me2O)(CH3)Mg(Cl2)Mg(CH3)(OMe2) is exothermic only when entropic effects are included. |
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Keywords: | Grignard reagent magnesium halide Schlenk equilibrium solvation effects bridged dimers |
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