Relationship Between Catalytic Activity and Metal Atom Net Charge of Iron Complex Bearing 2-Imino-1,10-phenanthrolinyl Ligand

Chem. J. Chinese Universities ›› 2010, Vol. 31 ›› Issue (2): 343.

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Relationship Between Catalytic Activity and Metal Atom Net Charge of Iron Complex Bearing 2-Imino-1,10-phenanthrolinyl Ligand

DUAN Bao-Gen¹, KONG Bin¹, SUN Wen-Hua², YANG Xiao-Zhen^1*

1. Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Polymer Physics and Chemistry,
2. Key Laboratory of Engineering Plastics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China

Received:2009-05-20 Online:2010-02-10 Published:2010-02-10
Contact: YANG Xiao-Zhen. E-mail: yangx@iccas.ac.cn
Supported by:
国家自然科学基金(批准号: 20674090)资助.

Abstract

Abstract:

The metal atom net charge correlation(MANCC) method was used to study catalytic activities of a series of asymmetric iron complexes bearing 2-imino-1,10-Phenanthroliyl ligands for ethylene oligomerization. If the catalytic activity is influenced mostly by electronic effect, it has a good correlation to the metal atom net charge. In general, catalytic activities of iron complexes bearing electron-donating alkyl groups increase with the net charges increasing. On the contrary, with the net charges increasing, catalytic activities decrease while the complexes contain electron-withdrawing halogen groups. Based on the above results, we speculated that two different activated centers probably existed in ethylene oligomerization which are [LFe—R]⁺ and [LFe—R]²⁺([Fe(Cl)RL]⁺). When both the electronic and steric effects of coordinative ligand affect the catalytic activity, the charge difference on the two halogen atoms was correlated with it. And it is found that the cataly-tic activity is improved corresponding to the smaller charge difference.

Key words: Molecular mechanics; Charge equilibration; Ethylene oligomerization; Catalytic activity

TrendMD:

DUAN Bao-Gen, KONG Bin, SUN Wen-Hua, YANG Xiao-Zhen*. Relationship Between Catalytic Activity and Metal Atom Net Charge of Iron Complex Bearing 2-Imino-1,10-phenanthrolinyl Ligand[J]. Chem. J. Chinese Universities, 2010, 31(2): 343.

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Relationship Between Catalytic Activity and Metal Atom Net Charge of Iron Complex Bearing 2-Imino-1,10-phenanthrolinyl Ligand

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