Physical chemistry Lecture: Zygmunt Flisak

Tital:From Classical Ziegler-Natta to Post-Metallocenes and Beyond:A Computational Study

Speaker: Zygmunt Flisak

Associate Professor,Opole University,Faculty of Chemistry,Poland

Date:  Mar.  25, 2015  10:00AM

Place:Room 1002 of Chemistry building , Chang’an Campus


        Several generations of olefin polymerization catalysts,starting from classical Ziegler-Natta systems were investigated by means of density functional theory(DFT).

For the heterogeneous system containing aLewis base,feasible models of active sites were suggested and energetic profiles of ethylene and propylene copolymerization were calculated using these models.The results of DFT calculations were processed using astochastic model to simulate the properties of the resulting copolymer.For the bis(phenoxyimine)homogeneous system,it is assumed that easy ion pair separation contributes to the high activity of this system.Certain possible reactions between the precatalyst and aluminum alkyls used as cocatalysts were studied,including the formation of the aluminum complexes and reduction of the imine moiety within the ligand.

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Wang, Yaoyu

Prof. Wang’s group has five teachers and fifteen graduate students. The research interests of the group mainly focus on the functional coordination chemistry and materials chemistry. The group has started to explore a totally new field about molecular braid, synthesized the first case of novel [4]-crossing catenane coordination polymer, and found the catalyst of decarboxylation in the in situ reaction.