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

V. L. Cruz; J. Martinez; J. Martinez-Salazar; J. Ramos; M. L. Reyes; A. Toro-Labbe; S. Gutierrez-Oliva

doi:10.1016/j.polymer.2007.11.011

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

V. L. Cruz, J. Martinez, J. Martinez-Salazar, J. Ramos, M. L. Reyes, A. Toro-Labbe, S. Gutierrez-Oliva

Exact Sciences School

Research output: Contribution to journal › Article › peer-review

32 Citations (Scopus)

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.

Original language	English
Pages (from-to)	7672-7678
Number of pages	7
Journal	Polymer
Volume	48
Issue number	26
DOIs	https://doi.org/10.1016/j.polymer.2007.11.011
Publication status	Published - 13 Dec 2007

Keywords

3D-QSAR
Bis(imino)pyridine iron catalyst
Ethylene polymerisation

ASJC Scopus subject areas

Organic Chemistry
Polymers and Plastics
Materials Chemistry

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10.1016/j.polymer.2007.11.011

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title = "QSAR model for ethylene polymerisation catalysed by supported bis(imino)pyridine iron complexes",

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.",

keywords = "3D-QSAR, Bis(imino)pyridine iron catalyst, Ethylene polymerisation",

author = "Cruz, {V. L.} and J. Martinez and J. Martinez-Salazar and J. Ramos and Reyes, {M. L.} and A. Toro-Labbe and S. Gutierrez-Oliva",

note = "Funding Information: We gratefully acknowledge financial support from the Ministerio de Educaci{\'o}n y Ciencia, Spain (Grant MAT2006-0400), CSIC (2005CL0049), the Comunidad de Madrid (S-0505/PPQ-0328). J. Ramos thanks CSIC for financial support through an I3P tenure track. The authors also acknowledge Centro T{\'e}cnico de Inform{\'a}tica (CTI-CSIC, Madrid, Spain), Centro de Supercomputaci{\'o}n de Galicia (CESGA, Santiago de Compostela, Spain) and Centro de Investigaciones Energ{\'e}ticas, Medioambientales y Tecnol{\'o}gicas (CIEMAT, Madrid, Spain) for the use of their computational resources.",

year = "2007",

month = dec,

day = "13",

doi = "10.1016/j.polymer.2007.11.011",

language = "English",

volume = "48",

pages = "7672--7678",

journal = "Polymer",

issn = "0032-3861",

publisher = "Elsevier B.V.",

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TY - JOUR

T1 - QSAR model for ethylene polymerisation catalysed by supported bis(imino)pyridine iron complexes

AU - Cruz, V. L.

AU - Martinez, J.

AU - Martinez-Salazar, J.

AU - Ramos, J.

AU - Reyes, M. L.

AU - Toro-Labbe, A.

AU - Gutierrez-Oliva, S.

N1 - Funding Information: We gratefully acknowledge financial support from the Ministerio de Educación y Ciencia, Spain (Grant MAT2006-0400), CSIC (2005CL0049), the Comunidad de Madrid (S-0505/PPQ-0328). J. Ramos thanks CSIC for financial support through an I3P tenure track. The authors also acknowledge Centro Técnico de Informática (CTI-CSIC, Madrid, Spain), Centro de Supercomputación de Galicia (CESGA, Santiago de Compostela, Spain) and Centro de Investigaciones Energéticas, Medioambientales y Tecnológicas (CIEMAT, Madrid, Spain) for the use of their computational resources.

PY - 2007/12/13

Y1 - 2007/12/13

N2 - 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.

AB - 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.

KW - 3D-QSAR

KW - Bis(imino)pyridine iron catalyst

KW - Ethylene polymerisation

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U2 - 10.1016/j.polymer.2007.11.011

DO - 10.1016/j.polymer.2007.11.011

M3 - Article

AN - SCOPUS:36749010168

SN - 0032-3861

VL - 48

SP - 7672

EP - 7678

JO - Polymer

JF - Polymer

IS - 26

ER -

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

Abstract

Keywords

ASJC Scopus subject areas

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