Catalytic activity correlation of Ni(II), Co(II) and Pd(II) complexes to metal atom net charge
文献类型：期刊论文
| 作者 | Zhang XiongFei2; Duan BaoGen1; Sun WenHua3,4; Hsu Shaw Ling2; Yang XiaoZhen1 |
| 刊名 | SCIENCE IN CHINA SERIES B-CHEMISTRY
 |
| 出版日期 | 2009 |
| 卷号 | 52期号:1页码:48-55 |
| 关键词 | Asymmetric Catalyst Effective Charge Force Field Mancc Qeq |
| ISSN号 | 1006-9291 |
| DOI | 10.1007/s11426-008-0112-6 |
| 英文摘要 | The metal atom net charge correlation (MANCC) method was developed in prediction of catalyst activity of asymmetric late-transition metal complexes, 2-quinoxalinyl-6-iminopyridine Ni (II), 2-imino-1, 10-phenanthroline Co(II) and 2-methoxycarbonyl-6-iminopyridine Pd(II) complexes, from the net charge of the metal atom for ethylene polymerization. Dreiding force field was modified according to the X-ray diffraction data. We found that the asymmetric structure of the complexes resulted in a charge difference between two halogen atoms coordinated to the metal atom. In order to remove such contribution we introduced the effective charge Q (eff), which was obtained by the charge equilibration (QEq) approach. The results verified the successful introduction of Q (eff) and showed that the catalytic activities of different complexes are related to central metal atom effective charge. |
| 语种 | 英语 |
| WOS记录号 | WOS:000262439700007 |
| 出版者 | SCIENCE PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/68659]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Yang XiaoZhen |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, Ctr Mol Sci, State Key Lab Polymer Phys & Chem, Beijing 100190, Peoples R China 2.Univ Massachusetts, Dept Polymer Sci & Engn, Amherst, MA 01003 USA 3.Chinese Acad Sci, Inst Chem, Key Lab Engn Plast, Beijing 100190, Peoples R China 4.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang XiongFei,Duan BaoGen,Sun WenHua,et al. Catalytic activity correlation of Ni(II), Co(II) and Pd(II) complexes to metal atom net charge[J]. SCIENCE IN CHINA SERIES B-CHEMISTRY,2009,52(1):48-55. |
| APA | Zhang XiongFei,Duan BaoGen,Sun WenHua,Hsu Shaw Ling,&Yang XiaoZhen.(2009).Catalytic activity correlation of Ni(II), Co(II) and Pd(II) complexes to metal atom net charge.SCIENCE IN CHINA SERIES B-CHEMISTRY,52(1),48-55. |
| MLA | Zhang XiongFei,et al."Catalytic activity correlation of Ni(II), Co(II) and Pd(II) complexes to metal atom net charge".SCIENCE IN CHINA SERIES B-CHEMISTRY 52.1(2009):48-55. |
入库方式： OAI收割
来源：化学研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。