We review part of our recent ab initio molecular dynamics study on the Ti-based Ziegler-Natta supported heterogeneous catalysis of α-olefins. The results for the insertion of ethylene in the metal-carbon bond are discussed as a fundamental textbook example of polymerization processes. Comparison with the few experimental data available has shown that simulation can reproduce activation barriers...

Starting from 1,1'-diacetylferrocene the ortho-amino,α-dimethylamino[3]ferrocenophane system 3 was prepared. This was converted to the o-imino,α-Cp-derivative 6. Subsequent treatment with e.g. an excess of methyllithium followed by ZrCl(2)(NMe(2))(2)(thf)(2) and Me(2)SiCl(2) eventually gave the [3]ferrocenophane based Cp-amido zirconium complex 11b. In a similar way the [3]ferrocenophane derive...

In this research, a Ziegler–Natta catalyst intercalated MoS2 was synthesized through the intercalation of a Grignard reagent into MoS2 galleries, followed by the anchoring of TiCl4. During propylene polymerization, the intercalated MoS2 exfoliated in situ to form PP/exfoliated MoS2 (EMoS2) nanocomposites. The isotactic index values of the resultant PP/EMoS2 nanocomposites were as high as 99%, v...

The deconvolution of the molecular weight distribution (MWD) polyolefins into Schultz–Flory most probable distributions has become standard method to identify number site types on multiple-site-type olefin polymerization catalysts such as Ziegler–Natta, Phillips, and some supported metallocenes. This been used quantify effect conditions catalyst formulations polyolefin MWD kinetics. Related met...