An SCF-X alpha-SW Molecular-Orbital Study of a Possible Reaction Path for Ziegler-Natta Catalysis.
Abstract
SCF-X alpha-SW molecular-orbital calculations for the coordination complex, (CH3TiCl4(C2H4))n = 0, -2, which is postulated to be an intermediate in Ziegler-Natta polymerization reactions, demonstrate that the energy gap between the lower-lying Ti-alkyl orbital and the higher Ti (3d sub yz) - olefin (pi*) orbital is sufficiently large (0.9ev for n = 0 and 1.5eV for n = -2) to make the Cossee mechanism for the propagation step seem unlikely. A series of calculations for Ch3TiCl4(C2H4), where the alkyl and olefin groups are moved closer together in a sequence of concerted steps, suggest that this migration is a plausible mechanism for the polymerization reaction. (Author)
Document Details
- Document Type
- Technical Report
- Publication Date
- Mar 23, 1982
- Accession Number
- ADA113559
Entities
People
- Anna C. Balaza
- Keith H. Johnson
Organizations
- Massachusetts Institute of Technology