DFT study of the activation of dimethylzirconocenes by aluminium-containing activators

DFT study of the activation of dimethylzirconocenes by aluminium-containing activators

The participation of two and three A≡ Lewis acid sites in the formation of the catalytic particle Cp * 2ZrMe +A − for olefin polymerization reactions stabilizes it with respect to neutral precursor Cp * 2ZrMe 2 and AlMe 2X, and decreases the energy of heterolysis, i.e., complete spatial separation o...

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Bibliographic Details
Published in:Mendeleev communications Vol. 20; no. 5; pp. 266 - 268
Main Authors: Ustynyuk, Leila Yu, Fushman, Elga A., Lalayan, Svetlana S.
Format: Journal Article
Language:English
Published: Elsevier B.V 01-09-2010
Subjects:
Activation
Activation analysis
Catalytic activity
Energy of formation
Lewis acid
Olefins
Polymerization
Precursors
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Summary:The participation of two and three A≡ Lewis acid sites in the formation of the catalytic particle Cp * 2ZrMe +A − for olefin polymerization reactions stabilizes it with respect to neutral precursor Cp * 2ZrMe 2 and AlMe 2X, and decreases the energy of heterolysis, i.e., complete spatial separation of the ions Cp * 2ZrMe + and A −, enhancing the catalytic activity of these particles in olefin polymerization.
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ISSN:0959-9436
DOI:10.1016/j.mencom.2010.09.008