Abstract
Quantum-chemical calculations were carried out to study the mechanism of the Grignard reaction Mg + CH3F. The reaction between Mg, CH3F gives rise to a triplet complex which has a lower energythan the corresponding singlet complex at MgFCH3 angles ranging from 60 to 139°. The transition from thesinglet branch of the reaction to the nonequilibrium triplet branch results in decomposition of CH3F with formation of various final products. A linear Grignard reagent CH3-Mg-F is formed by simultaneous homolytic CH3-F dissociation and ionic covalent interaction of the methyl group and the fluorine atom with the magnesium cation arising in the course of the reaction. Normal mode frequencies for the Mg + CH3F complex at various MgFCH3 are were calculated. The calculation results nicely agree with experimental data.
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