Yi Luo
Dalian University of Technology, China
Title: Origins of selectivity and activity of olefi n polymerization catalyzed by rare earth metal complexes
Biography
Biography: Yi Luo
Abstract
Rare-earth metal complexes as a kind of polymerization catalyst usually show unique polymerization activity and selectivity and therefore afford various microstructures of the resulting polymers, not achievable via. transition metal analogues. Mechanism-based rational design of catalyst provides an attractive way towards new polymer materials with desired properties. In this context, theoretical calculations can help in many ways. Charactering catalytic active species, clarifying the mechanism behind experimental phenomenon, and dynamic modeling of polymerization process are just a few examples. With an increase in computer technology and more robust algorithms, computational chemistry has become a viable option for molecular studies in the field of polymer chemistry. In this talk, computational investigations on the molecular mechanism of polymerization catalyzed by rare-earth metal complexes will be introduced. The polymerization mechanisms of conjugated dienes, styrene, and 1-hexene will be covered in the presentation. Especially, the origins of experimentally observed regio- and stereo-selectivity as well as activity suggested by theoretical calculations will be discussed. The polymerization mechanism of lactone and vinyl polar monomers will be also included.