THE INFLUENCE OF SUBSTITUENT ELECTRONIC EFFECT ON ETHYLENE OLIGOMERIZATION ACTIVITIES OF BIS(IMINO)PYRIDYL Fe(II) CATALYSTS: A COMBINED MOLECULAR MECHANICS AND CHARGE EQUILIBRATION METHOD

Hua-yi Li; Bao-gen Duan; You-liang Hu

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THE INFLUENCE OF SUBSTITUENT ELECTRONIC EFFECT ON ETHYLENE OLIGOMERIZATION ACTIVITIES OF BIS(IMINO)PYRIDYL Fe(II) CATALYSTS: A COMBINED MOLECULAR MECHANICS AND CHARGE EQUILIBRATION METHOD

Papers | Updated：2021-06-21

- THE INFLUENCE OF SUBSTITUENT ELECTRONIC EFFECT ON ETHYLENE OLIGOMERIZATION ACTIVITIES OF BIS(IMINO)PYRIDYL Fe(II) CATALYSTS: A COMBINED MOLECULAR MECHANICS AND CHARGE EQUILIBRATION METHOD
- Vol. 27, Issue 5, Pages: 711-717(2009)
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- Published：20 September 2009
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Hua-yi Li, Bao-gen Duan, You-liang Hu. THE INFLUENCE OF SUBSTITUENT ELECTRONIC EFFECT ON ETHYLENE OLIGOMERIZATION ACTIVITIES OF BIS(IMINO)PYRIDYL Fe(II) CATALYSTS: A COMBINED MOLECULAR MECHANICS AND CHARGE EQUILIBRATION METHOD[J]. 2009, 27(5): 711-717.
DOI：

Hua-yi Li, Bao-gen Duan, You-liang Hu. THE INFLUENCE OF SUBSTITUENT ELECTRONIC EFFECT ON ETHYLENE OLIGOMERIZATION ACTIVITIES OF BIS(IMINO)PYRIDYL Fe(II) CATALYSTS: A COMBINED MOLECULAR MECHANICS AND CHARGE EQUILIBRATION METHOD[J]. 2009, 27(5): 711-717. DOI：

摘要

Bis(imino)pyridyl Fe(II) complexes are important catalysts in ethylene oligomerization for preparing α-olefins. The metal net charge-activity relationship of bis(imino)pyridyl Fe(II) complexes was investigated by molecular mechanics (MM) and net charge equilibration (QEq) method with modified Dreiding force field. It was found that metal net charge was in reverse ratio to ethylene oligomerization activity. Electron-donor substituents with less steric hindrance to the central metal were favorable to Fe complex activity. Metal net charge-activity relationship could be used to assist the design of new Fe oligomerization catalysts with higher activity.

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