Assessing Catalytic Activities Through Modeling Net Charges of Iron Complex Precatalysts
文献类型：期刊论文
| 作者 | Yang, Wenhong1,2; Chen, Yan1,2; Sun, Wen-Hua3
|
| 刊名 | MACROMOLECULAR CHEMISTRY AND PHYSICS
 |
| 出版日期 | 2014-09-01 |
| 卷号 | 215期号:18页码:1810-1817 |
| 关键词 | Density Functional Theory (Dft) Calculations Polyethylene Reaction Activity Transition Metal Catalysts |
| ISSN号 | 1022-1352 |
| DOI | 10.1002/macp.201400141 |
| 英文摘要 | The 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. |
| 语种 | 英语 |
| WOS记录号 | WOS:000342622800014 |
| 出版者 | WILEY-V C H VERLAG GMBH |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/51241]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Yang, Wenhong |
| 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.Chinese Acad Sci, Lanzhou Inst Chem Phys, State Key Lab Oxo Synth & Select Oxidat, Lanzhou 730000, Peoples R China |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：化学研究所
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