Correlating Cobalt Net Charges with Catalytic Activities of the 2-(Benzimidazolyl)-6-(1-aryliminoethyl) pyridylcobalt Complexes toward Ethylene Polymerization

	Correlating Cobalt Net Charges with Catalytic Activities of the 2-(Benzimidazolyl)-6-(1-aryliminoethyl) pyridylcobalt Complexes toward Ethylene Polymerization
	Yang, Wenhong 1,2; Chen, Yan 1,2; Sun, Wen-Hua1,2
刊名	MACROMOLECULAR REACTION ENGINEERING
	2015-10-01
卷号	9 期号:5 页码:473-479
关键词	2-(benzimidazolyl)-6-(1-aryliminoethyl)pyridine cobalt complex density functional theory ethylene polymerization net charge QEq method
英文摘要	The series of 2-(benzimidazolyl)-6-(1-aryliminoethyl) pyridylcobalt complexes was investigated by the DFT-QEq method to study the catalytic activity. The net charges on cobalt were evaluated at doublet and quartet states for the geometries, and correlated with the activities of these complex pre-catalysts experimentally observed toward ethylene polymerization. Their activities are consistent with the trend of the effective net charges of cobalt. Based on the presence of methyl-substituent on benzimidazolyl group or not, two families of cobalt complex pre-catalysts show similar tendency according to the substituents on phenyl-imino group. In other words, the substituents of methyl or proton on benzimidazolyl group made significant influence on the net charges of cobalt and their catalytic activities. However, the variation tendency between net charge and activity was similar within each class. Consistent with their iron analogous pre-catalysts, the charge variation of cobalt is in line with the charge values on N3 atom within the complexes.
收录类别	SCI
语种	英语
公开日期	2016-01-19
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/29426]
专题	化学研究所_工程塑料实验室
作者单位	1.Chinese Acad Sci, Inst Chem, Key Lab Engn Plast, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Yang, Wenhong,Chen, Yan,Sun, Wen-Hua. Correlating Cobalt Net Charges with Catalytic Activities of the 2-(Benzimidazolyl)-6-(1-aryliminoethyl) pyridylcobalt Complexes toward Ethylene Polymerization[J]. MACROMOLECULAR REACTION ENGINEERING,2015,9(5):473-479.
APA	Yang, Wenhong,Chen, Yan,&Sun, Wen-Hua.(2015).Correlating Cobalt Net Charges with Catalytic Activities of the 2-(Benzimidazolyl)-6-(1-aryliminoethyl) pyridylcobalt Complexes toward Ethylene Polymerization.MACROMOLECULAR REACTION ENGINEERING,9(5),473-479.
MLA	Yang, Wenhong,et al."Correlating Cobalt Net Charges with Catalytic Activities of the 2-(Benzimidazolyl)-6-(1-aryliminoethyl) pyridylcobalt Complexes toward Ethylene Polymerization".MACROMOLECULAR REACTION ENGINEERING 9.5(2015):473-479.