X-ray crystal structure and molecular mechanics calculations of (2,6-iso-dipropyl-phenylamide) dimethyl (tetra-methylcyclopenta-dienyl) silane titanium dichloride
文献类型：期刊论文
| 作者 | Liu, TQ; Guo, DW; Lin, YH; Yang, XZ; Hu, YL |
| 刊名 | CHINESE CHEMICAL LETTERS
 |
| 出版日期 | 2000-05-01 |
| 卷号 | 11期号:5页码:459-462 |
| 关键词 | Crystal Structure Constrained Geometry Catalyst Metallocene Molecular Mechanics Calculation |
| ISSN号 | 1001-8417 |
| 英文摘要 | Crystal and molecular structure of (2.6-dipropylphenylamide) dimethyl (tetra-methyl cyclopentadienyl) silane titanium dichloride (I) was fully characterized by X-ray diffraction. The crystal is obtained from a mixture of ether/hexane as orthorhombic. with a = 12.658 (3) Angstrom. b = 16.62 (3) Angstrom. c = 11.760 (2) Angstrom. V = 2474.2 (9) Angstrom(3). Z = 4, space group Pnma. R = 0.0399; Componud I compose of the pi-bounded ring with its dimethylsilyl-dipropyl phenyl amido group and the two terminal chloride atoms coordinated to central metal to form a so-called constrained geometry catalyst (CGC) structure. The result of molecular mechanics (MM) calculations on compound I shows that bond lengths and bond angles from the MM calculation are comparable to the data obtained from the X-ray diffraction study. The relation of the structure of CGCs and their catalytic activity by MM calculations is also discussed. |
| 语种 | 英语 |
| WOS记录号 | WOS:000087193800029 |
| 出版者 | CHINESE CHEMICAL SOCIETY |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/76301]  |
| 专题 | 中国科学院化学研究所 |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, Ctr Mol Sci, Beijing 100080, Peoples R China 2.Chinese Acad Sci, Changchun Inst Appl Chem, Changchun 130021, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, TQ,Guo, DW,Lin, YH,et al. X-ray crystal structure and molecular mechanics calculations of (2,6-iso-dipropyl-phenylamide) dimethyl (tetra-methylcyclopenta-dienyl) silane titanium dichloride[J]. CHINESE CHEMICAL LETTERS,2000,11(5):459-462. |
| APA | Liu, TQ,Guo, DW,Lin, YH,Yang, XZ,&Hu, YL.(2000).X-ray crystal structure and molecular mechanics calculations of (2,6-iso-dipropyl-phenylamide) dimethyl (tetra-methylcyclopenta-dienyl) silane titanium dichloride.CHINESE CHEMICAL LETTERS,11(5),459-462. |
| MLA | Liu, TQ,et al."X-ray crystal structure and molecular mechanics calculations of (2,6-iso-dipropyl-phenylamide) dimethyl (tetra-methylcyclopenta-dienyl) silane titanium dichloride".CHINESE CHEMICAL LETTERS 11.5(2000):459-462. |
入库方式： OAI收割
来源：化学研究所
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