[1B07-12] Polymer/Oligomer(2)

1:15 PM - 1:30 PM JST(4:15 AM - 4:30 AM UTC)English

[1B07] Breaking away from ideal surfaces to explain stereospecific active sites in heterogenous Ziegler-Natta catalysts

○Joao Marcos da Silveira¹, Taniike Toshiaki¹ (1. Japan Advanced Institute of Science and Technology)

Keywords:

Ziegler-Natta catalyst,Propylene polymerization,DFT

The presence of internal donors (IDs) next to the active site is believed to be the most plausible explanation for the high stereospecificity of the supported Ziegler-Natta catalyst (ZNC), though it is energetically unfavorable on ideal {110} surfaces. In our realistic ZNC clusters, co-adsorption of ID and TiCl₄ was not only possible, but also ubiquitous, due to the non-flat surface of the support. In this study, we show how the adsorbate induced reconstruction of the support allows and promotes bidentate IDs to become stereocontrolling ligands. We also perform polymerization simulation and discuss the requirements for a ligand to enforce stereospecificity.