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X-ray crystal structure and molecular mechanics calculations of (2,6-iso-dipropyl-phenylamide) dimethyl (tetra-methylcyclopenta-dienyl) silane titanium dichloride
Liu, TQ; Guo, DW; Lin, YH; Yang, XZ; Hu, YL
2000-05-01
Source PublicationCHINESE CHEMICAL LETTERS
ISSN1001-8417
Volume11Issue:5Pages:459-462
AbstractCrystal 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.
KeywordCrystal Structure Constrained Geometry Catalyst Metallocene Molecular Mechanics Calculation
Indexed BySCI
Language英语
WOS IDWOS:000087193800029
PublisherCHINESE CHEMICAL SOCIETY
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/76302
Collection中国科学院化学研究所
Affiliation1.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
Recommended Citation
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.
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