Density Functional Theory Study on the Relationship between Polymerization Activity and Substituent Electronic Effect of Polyolefin Catalysts
文献类型：期刊论文
| 作者 | Li Huayi1; Zhang Liaoyun2; Hu Youliang1 |
| 刊名 | CHINESE JOURNAL OF CATALYSIS
 |
| 出版日期 | 2010-09-01 |
| 卷号 | 31期号:9页码:1127-1131 |
| 关键词 | Polyolefin Substituent Electronic Effect Density Functional Theory |
| ISSN号 | 0253-9837 |
| DOI | 10.3724/SPJ.1088.2010.00126 |
| 英文摘要 | Eighteen polyolefin catalysts have been calculated using the density functional theory in the BP/DNP level These compounds are classified into five groups with similar stem: effect and different electronic effect The Hirshfeld, Mulliken. and Qat charges and Fukui Indexes of the central metals and HOMO and LUMO engeries of these compounds have been calculated The QEq charge of the central metal and HOMO and LUMO enemies have good correlation with the polymerization activity and can be used to predict polymerization activity of new designed catalysts However. the Hirshfeld and Mulliken charges cannot correctly idled the electronic effect change of the substituents The Fukui index changes indecisively with substituent electronic effect and has inconspicuous correlation with the polymerization activities of these compounds. |
| 语种 | 英语 |
| WOS记录号 | WOS:000282671300007 |
| 出版者 | SCIENCE CHINA PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/70209]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Li Huayi |
| 作者单位 | 1.Chinese Acad Sci, Key Lab Engn Plast, Joint Lab Polymer Sci & Mat, Beijing Natl Lab Mol Sc,Inst Chem, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Coll Chem & Chem Engn, Grad Univ, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li Huayi,Zhang Liaoyun,Hu Youliang. Density Functional Theory Study on the Relationship between Polymerization Activity and Substituent Electronic Effect of Polyolefin Catalysts[J]. CHINESE JOURNAL OF CATALYSIS,2010,31(9):1127-1131. |
| APA | Li Huayi,Zhang Liaoyun,&Hu Youliang.(2010).Density Functional Theory Study on the Relationship between Polymerization Activity and Substituent Electronic Effect of Polyolefin Catalysts.CHINESE JOURNAL OF CATALYSIS,31(9),1127-1131. |
| MLA | Li Huayi,et al."Density Functional Theory Study on the Relationship between Polymerization Activity and Substituent Electronic Effect of Polyolefin Catalysts".CHINESE JOURNAL OF CATALYSIS 31.9(2010):1127-1131. |
入库方式： OAI收割
来源：化学研究所
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