L. M. Pratt, I. Khan
Mar 20, 1995
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0
Influential Citations
3
Citations
Journal
Journal of Molecular Structure-theochem
Abstract
Abstract Density functional calculations were performed on the unsolvated methylmagnesium fluoride, chloride, and bromide. The calculations show that each of these species exists as halide bridging dimer. The fluoride Grignard has the largest dimerization energy of the three, which is consistent with experimental studies of solvated systems. Other structural isomers of the methylmagnesium chloride and bromide dimers were shown to be thermally accessible at 300 K, and may exist as reactive intermediates.