AB INITIO PREDICTIONS OF IR SPECTRA FOR THE GRIGNARD REAGENTS.

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1995

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Ohio State University

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Ab initio calculations have been carried out to characterize Grignard reagents $CH_{3}MgX$ and $CH_{3}MgMgX (X=F, Cl, Br)$. Positions and intensities of IR spectra have been predicted for these species as well as for other possible products of matrix $reactions^{1}$ of magnesium with $CH_{3}X$ at the uniform theoretical level $(SCF/6-31G^{\ast})$. Relative stabilities have been discussed on the basis of the MP2 theory. For the fluorine species unusual complexes of Grignard reagents with magnesium have been studied with the help of the density functional approach. Comparison with previous $findings^{2,3}$ has been discussed as well as with preliminary experimental results of cryogenic syntheses of such substances.

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1. Y. Imuzu, and K.J. Klabunde, Inorgan, Chem, 23, 3602 (1984) 2. B.S. Ault. JACS 102, 3480 (1980) 3. P.J. Jasien, and C.E. Dykstra, JACS 105, 2089 (1983); 107, 1891 (1985)
Author Institution: Moscow State University, Moscow. 119899 GSP, RUSSIA.; "PRI/Dyn Corp., National Cancer Institute-Frederick Cancer Research and Development Center", Frederick, MD 21702, USA.

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