Accession Number : ADA113559

Title :   An SCF-X alpha-SW Molecular-Orbital Study of a Possible Reaction Path for Ziegler-Natta Catalysis.

Descriptive Note : Technical rept.,

Corporate Author : MASSACHUSETTS INST OF TECH CAMBRIDGE DEPT OF MATERIALS SCIENCE AND ENGINEERING

Personal Author(s) : Balaza,Anna C ; Johnson,Keith H

PDF Url : ADA113559

Report Date : 23 Mar 1982

Pagination or Media Count : 29

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)

Descriptors :   *Molecular orbitals, *Polymerization, Catalysis, Computations, Catalysts, Titanium compounds, Chlorides, Alkyl radicals, Alkenes, Reaction kinetics

Subject Categories : Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE