Abstract
An ab initio MO study of the σ-complexes between the unsymmetrical conformation of the allyl anion and several metallic cations — Cu(II), Ni(II), Co(II), Fe(II), Zn(II), Mg(II) and Bi(III) — using non-empirical core pseudopotentials has been carried out in order to search for a correlation between the electronic properties of these complexes and the experimental selectivity of their oxides. p ]The stability of these complexes is related to the number of unpaired electrons. Cations showing great stability are present in selective catalysts. In these complexes the charge transfer from the allyl anion takes place without change of the electronic structure associated with its C-C bonds.
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