Catalysis Letters, Vol.76, No.1-2, 7-9, 2001
A theoretical investigation of the role of AIR(3) as cocatalyst
In the present paper, we study the role of AlR3 (R = CH3, 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.