%0 Journal Article
%A Meier, R.
%A Koglin, E.
%T On Ethylene Polymerisation with Aluminium and Scandium Complexes: DFT and Post-HF Calculations
%J Macromolecular theory and simulations
%V 13
%@ 1022-1344
%C Weinheim
%I Wiley-VCH
%M PreJuSER-41228
%P 133 - 139
%D 2004
%Z Record converted from VDB: 12.11.2012
%X 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.
%K J (WoSType)
%F PUB:(DE-HGF)16
%9 Journal Article
%U <Go to ISI:>//WOS:000220056800003
%R 10.1002/mats.200300007
%U https://juser.fz-juelich.de/record/41228