X-ray crystal structure and molecular mechanics calculations of (2,6-iso-dipropyl-phenylamide) dimethyl (tetra-methylcyclopenta-dienyl) silane titanium dichloride
Data(s) |
2000
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Resumo |
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. |
Identificador | |
Idioma(s) |
英语 |
Fonte |
Liu TQ;Guo DW;Lin YH;Yang XZ;Hu YL.X-ray crystal structure and molecular mechanics calculations of (2,6-iso-dipropyl-phenylamide) dimethyl (tetra-methylcyclopenta-dienyl) silane titanium dichloride,CHINESE CHEMICAL LETTERS,2000,11(5):459-462 |
Palavras-Chave | #CYCLOPENTADIENYL LIGANDS #DYNAMICS SIMULATIONS #FORCE-FIELD #COMPLEXES #POLYMERIZATION #ETHYLENE #REACTIVITY #CATALYSIS |
Tipo |
期刊论文 |