Journal Article

PreJuSER-41228

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png On Ethylene Polymerisation with Aluminium and Scandium Complexes: DFT and Post-HF Calculations

Meier, R.FZJ* ; Koglin, E.FZJ*

2004
Wiley-VCH Weinheim

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Please use a persistent id in citations: doi:10.1002/mats.200300007

Abstract: 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 beta-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 beta-hydrogen termination, the insertion of ethylene is also several underestimated by the DFT methods applied compared to post-Hartree-Fock calculations up to the CCSD(T) level.

Keyword(s): J ; catalysts (auto) ; ethylene insertion (auto) ; olefin polymerization (auto) ; molecular modeling (auto)

Note: Record converted from VDB: 12.11.2012

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Contributing Institute(s):

1. Agrosphäre (ICG-IV)

Research Program(s):

1. Chemie und Dynamik der Geo-Biosphäre (U01)

Appears in the scientific report 2004

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