A theoretical investigation of the role of AIR(3) as cocatalyst

Citation
Mk. Skalli et al., A theoretical investigation of the role of AIR(3) as cocatalyst, CATAL LETT, 76(1-2), 2001, pp. 7-9
Citations number
22
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Physical Chemistry/Chemical Physics","Chemical Engineering
Journal title
CATALYSIS LETTERS
ISSN journal
1011-372X → ACNP
Volume
76
Issue
1-2
Year of publication
2001
Pages
7 - 9
Database
ISI
SICI code
1011-372X(2001)76:1-2<7:ATIOTR>2.0.ZU;2-2
Abstract
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 cocatal yst 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 t itanium are thermodynamically favorable.