Journal
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
Volume -, Issue 29, Pages 5063-5076Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/ejic.201402180
Keywords
Heterogeneous catalysis; Polymers; Alkene polymerization; Insertion; Density functional calculations
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Funding
- Council of Scientific and Industrial Research (CSIR), New Delhi
- Department of Chemicals and Petrochemicals
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Pull quantum chemical calculations with density functional theory (DET) show that a principal role of donors in Ziegler-Nana (ZN) oh-din polymerization catalysts is to coordinate to the metal center at the active sites on the MgCl2 surface. Thereby, the behavior of the catalyst is modulated to favor insertion over termination and, thus, polymerization occurs. This is shown to be true for a range of different donors. The calculations indicate that active sites that feature anionic chloride ligands at the titanium center (the conventional model for the active site) would lead to lower-molecular-weight riolymers. If an -OC2H5 group were present instead of a chloride ligand, the active site would much more effectively produce long chain polymers. Therefore, the current work provides important new insights into the nature of the ZN polymerization process.
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