Abstract
Ab-initio, all electron, restricted Hartree-Fock calculations are performed on various configurations of a molecular compounds stimulating the reaction TiCl 4 · Al(CH 3) 3+C 2H 4 → TiCl 4 · Al(CH 3) 2 · C 3H 7. A minimal basis set of contracted gaussians has been used to describe the molecular orbitals. The results indicate that the Ti exerts weak attraction on the olefine and that a concerted motion of the olefin and the alkyl group is basic to explain the reaction mechanism.
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