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Issue 83, 2016, Issue in Progress
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Modeling study on the catalytic activities of 2-imino-1,10-phenanthrolinylmetal (Fe, Co, and Ni) precatalysts in ethylene oligomerization

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Abstract

In experiments, transition metal complex systems ligated with the same ligand showed significantly different catalytic activities towards ethylene oligo/polymerization. In this study, the variations of catalytic activities were investigated for series of 2-imino-1,10-phenanthrolinylmetal (Fe, Co and Ni) complexes. Their catalytic activities were evaluated by the multiple linear regression analysis (MLRA). The calculated activities are well consistent with the experimental data, reflecting by the correlation coefficient values (R2) for most of systems over 0.98. With regard to the influence of the analogue structure on the change of catalytic activities, the MLRA model was modified through using the variation of catalytic activities as response variable and the change of parameters as independent variable. The calculated variation of reaction activities present very good correlation with experimental results with R2 value closing to 1.0, whereas, the correlation results are relatively low for analogues with different metal atoms. Additionally, the contributions from electronic and steric effects were analyzed to explain the reason for variations of the activities.

Graphical abstract: Modeling study on the catalytic activities of 2-imino-1,10-phenanthrolinylmetal (Fe, Co, and Ni) precatalysts in ethylene oligomerization

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Supplementary files

Article information


Submitted
17 Jun 2016
Accepted
16 Aug 2016
First published
16 Aug 2016

RSC Adv., 2016,6, 79335-79342
Article type
Paper

Modeling study on the catalytic activities of 2-imino-1,10-phenanthrolinylmetal (Fe, Co, and Ni) precatalysts in ethylene oligomerization

W. Yang, Z. Ma and W. Sun, RSC Adv., 2016, 6, 79335
DOI: 10.1039/C6RA15779C

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