On Ethylene Polymerisation with Aluminium and Scandium Complexes: DFT and Post-HF Calculations

✍ Scribed by Robert J. Meier; Eckhard Koglin

• Publisher: John Wiley and Sons
• Year: 2004
• Tongue: English
• Weight: 125 KB
• Volume: 13
• Category: Article
• ISSN: 1022-1344
• DOI: 10.1002/mats.200300007

✦ Synopsis

Abstract

Summary: The performance of Density Functional Theory (DFT) methods in predicting ethylene polymerisation and/or oligomerisation activity in selected aluminium and scandium based complexes was studied using both DFT and post‐Hartree‐Fock CCSD(T) calculations. Whereas previous reports have drawn attention to the underestimation of the barrier for the β‐hydrogen termination process for a few aluminium based species, we found that the same holds for the corresponding scandium complexes. New, however, is the observation that apart from underestimating the energy barrier connected to β‐hydrogen termination, the insertion of ethylene is also severely underestimated by the DFT methods applied compared to post‐Hartree‐Fock calculations up to the CCSD(T) level.

Structure of the diketiminate complex referred to in the text.

imageStructure of the diketiminate complex referred to in the text.