A DENSITY-FUNCTIONAL TREATMENT OF METHYLMAGNESIUM HALIDES

Density functional calculations were performed on the unsolvated methy lmagnesium fluoride, chloride, and bromide. The calculations show that each of these species exists as halide bridging dimer. The fluoride G rignard has the largest dimerization energy of the three, which is con sistent with experimental studies of solvated systems. Other structura l isomers of the methylmagnesium chloride and bromide dimers were show n to be thermally accessible at 300 K, and may exist as reactive inter mediates.