Quantum-chemical calculation of hydrogen chloride - Grignard reagent complexes

The classical semi-empirical quantum-chemical CNDO/2 method with Santri-Pople-Segal parametrization is employed to calculate parameters of HCl-Grignard reagent complexes. Calculated are the electron structures and geometries of these complexes. Proton abstraction from RnMgCl2-n complexes is shown to be energetically favorable, irrespective of the ligand surroundings of the Mg atom. The complexes are prone to self-ionization and capable of initiating electrophilic processes. They exhibit high reactivity in these reactions but poor selectivity.