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Molecular modeling of the regiochemistry of olefin insertion with single-site polymerization catalysts
Journal article   Peer reviewed

Molecular modeling of the regiochemistry of olefin insertion with single-site polymerization catalysts

A Correa, G Talarico and L Cavallo
Kinetics and catalysis, Vol.47(2), pp.170-175
01/03/2006
DOI: https://doi.org/10.1134/S0023158406020030

Abstract

Chemistry Chemistry, Physical Physical Sciences Science & Technology
The regiochemistry of propene insertion promoted by metallocene and postmetallocene Column 4 metal catalysts is investigated with quantum mechanics techniques. It is shown that steric effects dominate the regiochemistry of monomer insertion with classical metallocene-based catalysts, whereas both electronic and steric effects contribute to the regiochemistry of propene insertion with postmetallocene catalysts.

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