Journal
CATALYSIS LETTERS
Volume 76, Issue 1-2, Pages 7-9Publisher
SPRINGER
DOI: 10.1023/A:1016763706792
Keywords
density functional calculations; Ziegler-Natta; titanium chloride; cocatalyst
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In the present paper, we study the role of AlR(3) (R = CH(3), Cl) as cocatalyst for the Ziegler-Natta reaction. DFT-GGA calculations show that the cocatalyst facilitates the reduction of the titanium atoms by means of an exchange between the R and Cl ligands. The reductions of the alkylated species of titanium are thermodynamically favorable.
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