Abstract
A mechanism for the oligomerization of ethylene with homogeneous titanium-aluminum catalysts is proposed. The mechanism is established by a self-consistent all-valence electron molecular orbital calculation. It is shown that the original catalyst has a trigonal-bipyramidal structure that changes to an octahedral structure only after the monomer is coordinated. The reaction pathways are studied, showing that both the chain propagation and the β-transfer responsible for the α-alkene liberation are favored decisively by the Ti d-orbitals. This implies that chain growth can occur without any radical breaking and justifies the low activation energy of the process. Finally these results are related to experimental chemical data such as yields and rate constants and to physical measurements on the catalytic complex.
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