6533b822fe1ef96bd127cfbf
RESEARCH PRODUCT
Kompleksy metali przejściowych z zasadami Lewisa jako prekursory katalizatorów polimeryzacji olefin. Cz. I. Postęp w komputerowym modelowaniu procesu polimeryzacji
subject
geometrical characteristics of precursorsmolecular modelingactivity of catalystsZiegler-Natta homogeneous and heterogeneous catalystsstructure of active centerspolymerization of ethylene and propylenecharges on transition metal atomsdescription
A review with 35 references covering molecular modeling in coordination polymerization over homogeneous and heterogeneous Ziegler-Natta catalysts. The study includes supports, cocatalysts, Lewis bases and solvents. Recent progress in elucidating the mechanisrn of elementary polymerization steps is presented against the background of rapidly deveIoping computational methods and available computational power. Theoretical studies on polymerization mcchanisms and structure of active centers are described (egns. 1-4). Authors own calculations are used to compare [MtC14(THF)2] complex-based (Mt = Ti, Hf or Zr) heterogeneous catalysts. The geometrical characteristics of precursors is presented (Table 1), structure of active centers is suggested (egn. 5), charge variations on transitlon metal atoms are analyzed (Table 2), and polymerization enthalpics are evaluated (Table 3). These data are used to infer about activity differences between the catalysts investigated. Tiraniurn is shown to yield the most active catalysts.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2001-01-01 | Polimery |