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

Cruz, VL; Martinez, J.; Martinez-Salazar, J; Ramos, J; Reyes, ML; Toro-Labbe, A; Gutierrez-Giliva, S

Abstract

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.

Más información

Título según WOS: QSAR model for ethylene polymerisation catalysed by supported bis(imino)pyridine iron complexes
Título según SCOPUS: QSAR model for ethylene polymerisation catalysed by supported bis(imino)pyridine iron complexes
Título de la Revista: Polymer
Volumen: 48
Número: 26
Editorial: ELSEVIER SCI LTD
Fecha de publicación: 2007
Página de inicio: 7672
Página final: 7678
Idioma: English
URL: http://linkinghub.elsevier.com/retrieve/pii/S0032386107010531
DOI:

10.1016/j.polymer.2007.11.011

Notas: ISI, SCOPUS