Density functional study on the role of electronic factors in variation of polymerization activity for Ziegler-Natta catalyst

Mukhopadhyaya, Sami ; Kulkarnia, Sudhir A. ; Bhaduri, Sumit (2004) Density functional study on the role of electronic factors in variation of polymerization activity for Ziegler-Natta catalyst Journal of Molecular Structure: Theochem, 673 (1-3). pp. 65-77. ISSN 0166-1280

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Official URL: http://linkinghub.elsevier.com/retrieve/pii/S01661...

Related URL: http://dx.doi.org/10.1016/j.theochem.2003.11.042

Abstract

The role of electronic factors in the variation of activity of Ziegler-Natta (ZN) catalysts having chloride, alkoxy and other ligands for ethylene and propylene polymerization has been investigated using density functional calculations at B3LYP/LANL2DZ level. The barriers for olefin insertion into [TiCl2CH3]+ for ethylene and propylene are comparable whereas for catalysts with alkoxy and non-alkoxy ligands having varying heteroatoms, the insertion barriers for propylene are about 3-6 kcal/mol higher than the corresponding ethylene insertion barriers. This supports the experimental observation that the propylene polymerization with ZN catalyst having alkoxy and non-alkoxy ligands has very low catalytic activity as compared to that for ethylene polymerization whereas [TiCl2CH3]+ polymerizes both ethylene and propylene.

Item Type:Article
Source:Copyright of this article belongs to Elsevier Science.
Keywords:Density Functional; Ziegler–Natta Catalyst; Activation Energy; Olefin Polymerization; Alkoxy/Non-alkoxy Ligands
ID Code:2033
Deposited On:08 Oct 2010 09:30
Last Modified:17 Jan 2011 10:56

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