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

Leila Yur'evna Ustynyuk 1
Leila Yur'evna Ustynyuk
, 
Elga Arkad'evna Fushman 2
Elga Arkad'evna Fushman
, 
Svetlana Semionovna Lalayan 2
Svetlana Semionovna Lalayan
10.1016/j.mencom.2010.09.008
Published 2010-09-09
Communication , Volume 20, Issue 5, 266-268
3
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Ustynyuk L. Y., Fushman E. A., Lalayan S. S. DFT study of the activation of dimethylzirconocenes by aluminium-containing activators // Mendeleev Communications. 2010. Vol. 20. No. 5. pp. 266-268.
GOST all authors (up to 50) Copy
Ustynyuk L. Y., Fushman E. A., Lalayan S. S. DFT study of the activation of dimethylzirconocenes by aluminium-containing activators // Mendeleev Communications. 2010. Vol. 20. No. 5. pp. 266-268.
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TY - JOUR
DO - 10.1016/j.mencom.2010.09.008
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2010.09.008
TI - DFT study of the activation of dimethylzirconocenes by aluminium-containing activators
T2 - Mendeleev Communications
AU - Ustynyuk, Leila Yur'evna
AU - Fushman, Elga Arkad'evna
AU - Lalayan, Svetlana Semionovna
PY - 2010
DA - 2010/09/09
PB - Mendeleev Communications
SP - 266-268
IS - 5
VL - 20
ER -
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@article{2010_Ustynyuk,
author = {Leila Yur'evna Ustynyuk and Elga Arkad'evna Fushman and Svetlana Semionovna Lalayan},
title = {DFT study of the activation of dimethylzirconocenes by aluminium-containing activators},
journal = {Mendeleev Communications},
year = {2010},
volume = {20},
publisher = {Mendeleev Communications},
month = {Sep},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2010.09.008},
number = {5},
pages = {266--268},
doi = {10.1016/j.mencom.2010.09.008}
}
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Ustynyuk, Leila Yur'evna, et al. “DFT study of the activation of dimethylzirconocenes by aluminium-containing activators.” Mendeleev Communications, vol. 20, no. 5, Sep. 2010, pp. 266-268. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2010.09.008.

Keywords

Al-containing activators
DFT calculations
olefin polymerization
zirconocenes

Abstract

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*2ZrMe2 and AlMe2X, 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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