Revisiting Benzylidenequinolinylnickel Catalysts through the Electronic Effects on Catalytic Activity by DFT Studies
文献类型：期刊论文
| 作者 | Yang, Wenhong1,2; Yi, Jun1,2; Sun, Wen-Hua1,2
|
| 刊名 | MACROMOLECULAR CHEMISTRY AND PHYSICS
 |
| 出版日期 | 2015-05-01 |
| 卷号 | 216期号:10页码:1125-1133 |
| 关键词 | effective net charge energy difference HOMO-LUMO energy gap reaction activity spin state |
| 英文摘要 | The reaction activities for a series of benzylidenequinolin nickel complex systems are studied by density functional theory methods. The effective net charge values obtained on nickel atoms illustrate the correlation with experimental activities. Catalytic activity increases with the higher effective net charge values. The energy gaps (epsilon(1)) between Ni complex's lowest unoccupied molecular orbita (LUMO) and ethylene's highest occupied molecular orbital (HOMO) orbitals are calculated, regarding both pre-catalysts and active species. The results show that there are also relationships between epsilon(1) and catalytic activities. Comparing the pre-catalysts to the active species, the energy gaps epsilon(1) decrease dramatically from about 60 kcal mol(-1) to about 0 kcal mol(-1) for each complex, indicating the important activating role played by the co-catalyst. Finally, it is found that the energy difference values between different spin states relates to catalytic activities for both pre-catalyst and active species as well. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2015-11-02 |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/28049]  |
| 专题 | 化学研究所_工程塑料实验室 |
| 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 |
| 推荐引用方式 GB/T 7714 | Yang, Wenhong,Yi, Jun,Sun, Wen-Hua. Revisiting Benzylidenequinolinylnickel Catalysts through the Electronic Effects on Catalytic Activity by DFT Studies[J]. MACROMOLECULAR CHEMISTRY AND PHYSICS,2015,216(10):1125-1133. |
| APA | Yang, Wenhong,Yi, Jun,&Sun, Wen-Hua.(2015).Revisiting Benzylidenequinolinylnickel Catalysts through the Electronic Effects on Catalytic Activity by DFT Studies.MACROMOLECULAR CHEMISTRY AND PHYSICS,216(10),1125-1133. |
| MLA | Yang, Wenhong,et al."Revisiting Benzylidenequinolinylnickel Catalysts through the Electronic Effects on Catalytic Activity by DFT Studies".MACROMOLECULAR CHEMISTRY AND PHYSICS 216.10(2015):1125-1133. |
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。