2D-QSAR modeling on the catalytic activities of 2-azacyclyl-6-aryliminopyridylmetal precatalysts in ethylene oligomerization
文献类型：期刊论文
| 作者 | Yang, Wenhong1,2; Yi, Jun1,2; Ma, Zhifeng1,2; Sun, Wen-Hua1,2
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| 刊名 | CATALYSIS COMMUNICATIONS
 |
| 出版日期 | 2017-11-01 |
| 卷号 | 101页码:40-43 |
| 关键词 | 2d-qsar Modeling Catalytic Activity Transition Metal Complex Ethylene Oligomerization Molecular Design |
| 英文摘要 | The two dimensional quantitative structure -activity relationship (2D-QSAR) approach was used to investigate the catalytic activities for a date set of 58 2-azacyclyl-6-aryliminopyridylmetal complexes. Molecular descriptors were derived based on the optimized structure of complexes and selected by partial least square method (PLS). The final QSAR model containing 18 descriptors shows good predictive ability for the training set of 36 complexes (R-2 = 0.913, Q(2) = 0.873) and test set of 16 complexes (R-t(2) = 0.971). Then 20 new complexes were designed and predicted. The results indicate that the net charge on central metal and N atoms and also the bulky substituents are favor to the catalytic activities. |
| 语种 | 英语 |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/41257]  |
| 专题 | 化学研究所_工程塑料实验室 |
| 作者单位 | 1.Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, Key Lab Engn Plast, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, CAS Res Educ Ctr Excellence Mol Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yang, Wenhong,Yi, Jun,Ma, Zhifeng,et al. 2D-QSAR modeling on the catalytic activities of 2-azacyclyl-6-aryliminopyridylmetal precatalysts in ethylene oligomerization[J]. CATALYSIS COMMUNICATIONS,2017,101:40-43. |
| APA | Yang, Wenhong,Yi, Jun,Ma, Zhifeng,&Sun, Wen-Hua.(2017).2D-QSAR modeling on the catalytic activities of 2-azacyclyl-6-aryliminopyridylmetal precatalysts in ethylene oligomerization.CATALYSIS COMMUNICATIONS,101,40-43. |
| MLA | Yang, Wenhong,et al."2D-QSAR modeling on the catalytic activities of 2-azacyclyl-6-aryliminopyridylmetal precatalysts in ethylene oligomerization".CATALYSIS COMMUNICATIONS 101(2017):40-43. |
入库方式： OAI收割
来源：化学研究所
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