Diene polymerizations with the lanthanide coordination catalysts IV. Quantochemical studies of active centre models

Abstract

Quantochemical studies have been carried out for the models of active centres of butadiene polymerization on the Nd-Al catalytic system. The syn-isomeric forms of active centres have been found energetically preferable over the anti-isomeric forms; Nd 4f orbitals have been observed as relatively inactive participants in the formation of Nd-C bonds. On the whole, the obtained results provide support to the mechanism of kinetic stereocontrol of the polymer microstructure upon diene polymerizations on lanthanide catalytic systems.