Citation: Tai Qi LIU, Da Wei GUO, Yong Hua LIN, Xiao Zhen YANG, You Liang HU. 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. shu

X-ray Crystal Structure and Molecular Mechanics Calculations of (2,6-iso-dipropyl-phenylamide) Dimethyl (tetra-methylcyclopenta-dienyl) Silane Titanium Dichloride

a Center for Molecular Science, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080;
b Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130021

Received Date: 19 October 1999
Revised Date: 14 January 2000

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)Å, b=16.62 (3)Å, c=11.760 (2)Å, V=2474.2 (9) Å 3, Z=4, space group Pnma, R=0.0399. Componud Ⅰ compose of the π-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.
- Crystal structure,
- constrained geometry catalyst,
- metallocene,
- molecular mechanics calculation
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