Kompleksy metali przejściowych z zasadami Lewisa jako prekursory katalizatorów polimeryzacji olefin. Cz. I. Postęp w komputerowym modelowaniu struktury katalizatora polimeryzacji

Z. Flisak; K. Szczegot

Published : 2022-09-19

Vol. 46 No. 5 (2001)

Complexes of transition metals with Lewis bases as precursors of olefin polymerization catalysts. Part I. Advance in computer-assisted modeling of polymerization catalyst structure

Z. Flisak K. Szczegot

Abstract

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 mechanism of elementary polymerization steps is presented against the background of rapidly developing computational methods and available computational power. Theoretical studies on polymerization mechanisms and structure of active centers are described (eqns. 1-4). Authors own calculations are used to compare [MtCl4(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 (eqn. 5), charge variations on transition metal atoms are analyzed (Table 2), and polymerization enthalpies are evaluated (Table 3). These data are used to infer about activity differences between the catalysts investigated. Titanium is shown to yield the most active catalysts.

Keywords

polimeryzacja etylenu ; polimeryzacja propylenu ; homogeniczne katalizatory Zieglera-Natty ; heterogeniczne katalizatory Zieglera-Natty ; modelowanie molekularne ; charakterystyka geometryczna prekursorów ; struktura centrów aktywnych ; ładunki na metalach przejściowych ; aktywność katalityczna molecular modeling ; polymerization of ethylene ; polymerization of propylene ; Ziegler-Natta homogeneous catalysts ; Ziegler-Natta heterogeneous catalysts ; geometrical characteristics of precursors ; structure of active centers ; charges on transition metal atoms ; activity of catalysts

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Flisak, Z., & Szczegot, K. (2022). Complexes of transition metals with Lewis bases as precursors of olefin polymerization catalysts. Part I. Advance in computer-assisted modeling of polymerization catalyst structure. Polimery, 46(5), 368–373. Retrieved from https://polimery.ichp.vot.pl/index.php/p/article/view/2083

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