Ethylene Polymerization by 2-Methyl-8-(benzimidazol)quinolyliron(II) Pre-Catalyst: a DFT Understanding its Chain Propagation and Transfer

	Ethylene Polymerization by 2-Methyl-8-(benzimidazol)quinolyliron(II) Pre-Catalyst: a DFT Understanding its Chain Propagation and Transfer
	Yang, Wenhong 1,2; Taniike, Toshiaki 3; Terano, Minoru 3; Chen, Yan 1,2; Sun, Wen-Hua1,2
刊名	JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY
	2014-12-01
卷号	25 期号:12 页码:2244-2250
关键词	density functional theory iron complex pre-catalyst ethylene polymerization chain propagation chain transfer
英文摘要	The ethylene polymerization mechanism of the 2-methyl-8-(benzimidazol) quinolyliron(II) pre-catalyst is investigated by the DFT calculations, illustrating the possible intermediates with their geometrical and spin configurations. Regarding either methyl or ethyl group bonding on iron cores, the energy barriers for ethylene insertion have been extensively calculated. Within the iron-methyl species, both resting state and transition state favor the configurations at high-spin state (quintet); whilst the iron-ethyl species prefer the low-spin state. According to the energy barriers, the chain propagation is more favorable than chain transfer for the bidentate iron pre-catalyst, which is well consistent with the experimental observation.
收录类别	SCI
语种	英语
公开日期	2015-11-03
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/28480]
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 3.Japan Adv Inst Sci & Technol, Sch Mat Sci, Nomi, Ishikawa 9231292, Japan
推荐引用方式 GB/T 7714	Yang, Wenhong,Taniike, Toshiaki,Terano, Minoru,et al. Ethylene Polymerization by 2-Methyl-8-(benzimidazol)quinolyliron(II) Pre-Catalyst: a DFT Understanding its Chain Propagation and Transfer[J]. JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY,2014,25(12):2244-2250.
APA	Yang, Wenhong,Taniike, Toshiaki,Terano, Minoru,Chen, Yan,&Sun, Wen-Hua.(2014).Ethylene Polymerization by 2-Methyl-8-(benzimidazol)quinolyliron(II) Pre-Catalyst: a DFT Understanding its Chain Propagation and Transfer.JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY,25(12),2244-2250.
MLA	Yang, Wenhong,et al."Ethylene Polymerization by 2-Methyl-8-(benzimidazol)quinolyliron(II) Pre-Catalyst: a DFT Understanding its Chain Propagation and Transfer".JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY 25.12(2014):2244-2250.