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 |
| 卷号 | 11期号:5页码:459-462 |
| 关键词 | CYCLOPENTADIENYL LIGANDS DYNAMICS SIMULATIONS FORCE-FIELD COMPLEXES POLYMERIZATION ETHYLENE REACTIVITY CATALYSIS |
| ISSN号 | 1001-8417 |
| 中文摘要 | 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. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000087193800029 |
| 公开日期 | 2010-11-04 |
| 源URL | [http://202.98.16.49/handle/322003/19751]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 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：长春应用化学研究所
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