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000032649 084__ $$2WoS$$aMaterials Science, Multidisciplinary
000032649 1001_ $$0P:(DE-Juel1)VDB1040$$aMeier, R.$$b0$$uFZJ
000032649 245__ $$aStructure and reactivity of aluminium amidinates in olefin polymerization
000032649 260__ $$aAmsterdam [u.a.]$$bElsevier Science$$c2003
000032649 300__ $$a133 - 137
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000032649 520__ $$aUsing density functional theory calculations we have studied ethylene polymerisation activity of experimentally studied aluminium amidinate homogeneous catalysts. We confirm an earlier picture for the amidinates that finite temperature effects need to be considered to rationalize catalytic activity. Static calculations do not provide any explanation for the experimentally observed activity. The tendency to form dinuclear complexes of various kinds makes this class of species rich in chemistry. The inadequacy of quantum calculations to provide accurate barriers for beta-hydrogen transfer for the real experimental systems, however, renders these systems also as computationally difficult and a challenge for future studies. (C) 2002 Elsevier Science B.V. All rights reserved.
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000032649 65320 $$2Author$$apolymers
000032649 65320 $$2Author$$aaluminium based catalysts
000032649 65320 $$2Author$$aethylene insertion
000032649 65320 $$2Author$$aolefin polymerisation
000032649 65320 $$2Author$$amolecular modelling
000032649 65320 $$2Author$$amolecular dynamics
000032649 7001_ $$0P:(DE-Juel1)VDB793$$aKoglin, E.$$b1$$uFZJ
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