QSAR model for ethylene polymerisation catalysed by supported bis(imino)pyridine iron complexes

We present a quantitative structure–activity relationship study performed over a set of bis(imino)pyridine iron catalyst used for olefin polymerisation. The experimental results were previously obtained by our research group. The structural variability of this catalyst set is mainly focused on the s...

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Bibliographic Details
Published in:Polymer (Guilford) 2007-12, Vol.48 (26), p.7672-7678
Main Authors: Cruz, V.L., Martinez, J., Martinez-Salazar, J., Ramos, J., Reyes, M.L., Toro-Labbe, A., Gutierrez-Oliva, S.
Format: Article
Language:English
Subjects:
3D-QSAR
Applied sciences
Bis(imino)pyridine iron catalyst
Ethylene polymerisation
Exact sciences and technology
Organic polymers
Physicochemistry of polymers
Polymerization
Preparation, kinetics, thermodynamics, mechanism and catalysts
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Summary:We present a quantitative structure–activity relationship study performed over a set of bis(imino)pyridine iron catalyst used for olefin polymerisation. The experimental results were previously obtained by our research group. The structural variability of this catalyst set is mainly focused on the substituents of the aryl rings. We managed to find a statistically robust model which correlates the experimentally determined polymer's molecular weight with the steric and electrostatic fields. As a result the main contribution comes from the steric contribution which amounts up to 75% of the model. The predictive capability of the model was successfully probed with a test set of catalyst reported in the literature by other research group.
ISSN:0032-3861
1873-2291
DOI:10.1016/j.polymer.2007.11.011