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Theoretical investigation into the mechanism of ethylene polymerization by a cationic dinuclear aluminum complex: a longstanding unresolved issue
Citation
Ghorbani, N and Mahdizadeh Ghohe, N and Torabi, S and Yates, BF and Ariafard, A, Theoretical investigation into the mechanism of ethylene polymerization by a cationic dinuclear aluminum complex: a longstanding unresolved issue, Organometallics, 32, (6) pp. 1687-1693. ISSN 0276-7333 (2013) [Refereed Article]
Copyright Statement
Copyright 2013 American Chemical Society
Abstract
The mechanism for the polymerization of ethylene via a mononuclear aluminum catalyst has been shown previously to lead to inconsistent results. We propose here for the first time a plausible mechanism involving a dinuclear aluminum species which overcomes the problems of the mononuclear catalyst. With the aid of computational quantum chemistry, we have shown that the dinuclear pathway has a much lower activation energy than the mononuclear pathway, a result which can be explained in terms of a greater orbital overlap being maintained in the dinuclear transition structure. We show that the generation of one growing polymer chain is more likely than that of two or three growing polymer chains. Importantly we find that the propagation step is more favorable than termination, which is in contrast to the findings with the mononuclear catalyst. © 2013 American Chemical Society.
Item Details
Item Type: | Refereed Article |
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Keywords: | ethylene polymerization, aluminum complex |
Research Division: | Chemical Sciences |
Research Group: | Inorganic chemistry |
Research Field: | Organometallic chemistry |
Objective Division: | Expanding Knowledge |
Objective Group: | Expanding knowledge |
Objective Field: | Expanding knowledge in the chemical sciences |
UTAS Author: | Yates, BF (Professor Brian Yates) |
UTAS Author: | Ariafard, A (Associate Professor Alireza Ariafard) |
ID Code: | 89244 |
Year Published: | 2013 |
Web of Science® Times Cited: | 7 |
Deposited By: | Chemistry |
Deposited On: | 2014-02-27 |
Last Modified: | 2015-01-21 |
Downloads: | 0 |
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