QUANTUM-CHEMICAL CALCULATION OF HYDROGEN-CHLORIDE - GRIGNARD-REAGENT COMPLEXES

The classical semi-empirical quantum-chemical CNDO/2 method with Santr i-Pople-Segal parametrization is employed to calculate parameters of H Cl-Grignard reagent complexes. Calculated are the electron structures and geometries of these complexes. Proton abstraction from RnMgCl2-n c omplexes is shown to be energetically favorable, irrespective of the l igand surroundings of the Mg atom. The complexes are prone to self-ion ization and capable of initiating electrophilic processes. They exhibi t high reactivity in these reactions but poor selectivity.