ICCAS OpenIR
Assessing Catalytic Activities Through Modeling Net Charges of Iron Complex Precatalysts
Yang, Wenhong1,2; Chen, Yan1,2; Sun, Wen-Hua3
2014-09-01
Source PublicationMACROMOLECULAR CHEMISTRY AND PHYSICS
ISSN1022-1352
Volume215Issue:18Pages:1810-1817
AbstractThe potential activities for two series of iron complex precatalysts on ethylene reactivity are evaluated by the density functional theory (DFT)-charge equilibration (DFT-QEq) method on the basis of the molecular mechanics (MM-QEq) method. All three spin states on the central iron atom are calculated through the two charge methods to obtain the effective net charge, in addition to the QEq method alone. The results show that reasonable charge values are obtained by the QEq method, well reflecting the influence of substituents and revealing correlations between the activity and the effective net charge. All these series of iron complex precatalysts present the same tendency: the potential activities are elevated along with a decreasing effective net charge on the iron atom. Relying on the electronic influence of substituents on the ligands, the variation trends are grouped into two classes, which present the same correlation.
KeywordDensity Functional Theory (Dft) Calculations Polyethylene Reaction Activity Transition Metal Catalysts
DOI10.1002/macp.201400141
Indexed BySCI
Language英语
WOS IDWOS:000342622800014
PublisherWILEY-V C H VERLAG GMBH
Citation statistics
Cited Times:20[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/51242
Collection中国科学院化学研究所
Corresponding AuthorYang, Wenhong
Affiliation1.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.Chinese Acad Sci, Lanzhou Inst Chem Phys, State Key Lab Oxo Synth & Select Oxidat, Lanzhou 730000, Peoples R China
Recommended Citation
GB/T 7714
Yang, Wenhong,Chen, Yan,Sun, Wen-Hua. Assessing Catalytic Activities Through Modeling Net Charges of Iron Complex Precatalysts[J]. MACROMOLECULAR CHEMISTRY AND PHYSICS,2014,215(18):1810-1817.
APA Yang, Wenhong,Chen, Yan,&Sun, Wen-Hua.(2014).Assessing Catalytic Activities Through Modeling Net Charges of Iron Complex Precatalysts.MACROMOLECULAR CHEMISTRY AND PHYSICS,215(18),1810-1817.
MLA Yang, Wenhong,et al."Assessing Catalytic Activities Through Modeling Net Charges of Iron Complex Precatalysts".MACROMOLECULAR CHEMISTRY AND PHYSICS 215.18(2014):1810-1817.
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