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000041228 1001_ $$0P:(DE-Juel1)VDB1040$$aMeier, R.$$b0$$uFZJ
000041228 245__ $$aOn Ethylene Polymerisation with Aluminium and Scandium Complexes: DFT and Post-HF Calculations
000041228 260__ $$aWeinheim$$bWiley-VCH$$c2004
000041228 300__ $$a133 - 139
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000041228 440_0 $$08683$$aMacromolecular Theory and Simulations$$v13$$x1022-1344$$y2
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000041228 520__ $$aThe performance of Density Functional Theory (DFT) methods in predicting ethylene polymerisation and/or oligomerisation activity in selected aluminium and scandium based complexes was studied using both DFT and post-Hartree-Fock CCSD(T) calculations. Whereas previous reports have drawn attention to the underestimation of the barrier for the beta-hydrogen termination process for a few aluminium based species, we found that the same holds for the corresponding scandium complexes. New, however, is the observation that apart from underestimating the energy barrier connected to beta-hydrogen termination, the insertion of ethylene is also several underestimated by the DFT methods applied compared to post-Hartree-Fock calculations up to the CCSD(T) level.
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000041228 65320 $$2Author$$acatalysts
000041228 65320 $$2Author$$aethylene insertion
000041228 65320 $$2Author$$aolefin polymerization
000041228 65320 $$2Author$$amolecular modeling
000041228 7001_ $$0P:(DE-Juel1)VDB793$$aKoglin, E.$$b1$$uFZJ
000041228 773__ $$0PERI:(DE-600)1475028-4$$a10.1002/mats.200300007$$gVol. 13, p. 133 - 139$$p133 - 139$$q13<133 - 139$$tMacromolecular theory and simulations$$v13$$x1022-1344$$y2004
000041228 8567_ $$uhttp://dx.doi.org/10.1002/mats.200300007
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