Temperature dependence of the activity of a late transition metal catalyst by molecular modeling
文献类型：期刊论文
| 作者 | Guo, DW; Han, LQ; Zhang, TZ; Sun, WH; Li, T; Yang, XZ |
| 刊名 | MACROMOLECULAR THEORY AND SIMULATIONS
 |
| 出版日期 | 2002-12-16 |
| 卷号 | 11期号:9页码:1006-1012 |
| 关键词 | Ethylene Oligomerization Late Transition Metal Complex Molecular Mechanics Molecular Dynamics Qeq Charge |
| ISSN号 | 1022-1344 |
| 英文摘要 | A combination of molecular mechanics and the charge equilibration method was applied and further developed to predicting the catalyst activity of a metal complex. A late transition metal catalyst, {di-mu-bromotetra [N,N'-bis (3,5-dimethylanil)-4-methyl-2,6-bis(imino)phenoxy]nickel} bromide (MOL) was dealt with. A modified molecular force field from universal force field was set and validated for this system. Simulations predict that the activity of MOL varies little with temperature. Simulation results were in good agreement with experimental results for ethylene oligomerization with MOL. |
| 语种 | 英语 |
| WOS记录号 | WOS:000180496100009 |
| 出版者 | WILEY-V C H VERLAG GMBH |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/78371]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Sun, WH |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, State Key Lab Engn Plast, Beijing 100080, Peoples R China 2.Chinese Acad Sci, Inst Chem, Ctr Mol Sci, Beijing 100080, Peoples R China 3.Chinese Acad Sci, Inst Chem, State Key Lab Polymer Phys & Chem, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Guo, DW,Han, LQ,Zhang, TZ,et al. Temperature dependence of the activity of a late transition metal catalyst by molecular modeling[J]. MACROMOLECULAR THEORY AND SIMULATIONS,2002,11(9):1006-1012. |
| APA | Guo, DW,Han, LQ,Zhang, TZ,Sun, WH,Li, T,&Yang, XZ.(2002).Temperature dependence of the activity of a late transition metal catalyst by molecular modeling.MACROMOLECULAR THEORY AND SIMULATIONS,11(9),1006-1012. |
| MLA | Guo, DW,et al."Temperature dependence of the activity of a late transition metal catalyst by molecular modeling".MACROMOLECULAR THEORY AND SIMULATIONS 11.9(2002):1006-1012. |
入库方式： OAI收割
来源：化学研究所
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