The Interaction of Donors with Alkylaluminium Halogenides. III. Model Calculations with the CNDO/2‐Method
The quantum chemical model calculations show, that the Lewis acidity of the compounds (CH3)nAlCl3−n (n = 0…3) decreases with increasing n. The influence of the methyl ligands seems to be additive.
The heterolysis of the RX bond (R = H, CH3; X = Cl, OH, NH2, CH3) is promoted by the cooperation of the Lewis acids (CH3)nAlCl3−n. Fox X = OH, NH2, CH3 the energy effort is nearly the same, while it is smaller by a third for X = Cl. Before heterolysis the formation of a complex takes place between the Lewis acid and the donor RX. The complex with HCl is more stable than that with NH3.