STRUCTURE OF MAGNESIUM CLUSTER GRIGNARD-REAGENTS

Structures of the magnesium Grignard complexes CH3MgF, CH3MgMgF, CH3Mg F(Mg), and CH3MgF(Mg-2) have been studied by ab initio methods of quan tum chemistry, including self-consistent-field, many-body perturbation theory, and density functional theory techniques, Electronic distribu tions have been analyzed by means of natural bond orbital analysis. It has been found that magnesium atoms can be attached to the Grignard r eagent CH3MgF, leading to a dimagnesium complex CH3MgF(Mg) and the tri magnesium species CH3MgF(Mg-2). The energy of the CH3MgF(Mg) complex i s found to be lower than that of the previously known CH3MgMgF compoun d.