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Single site olefin polymerisation catalysts are suitable candidates for modelling purposes. Their well-defined structure and the almost complete elucidation of their polymerisation mechanisms, make these organometallic complexes ideal for studies based on quantitative structure-activity relationships (QSAR). Although the QSAR technique is extensively used in drug design, there are very few reports...
DFT calculations have been carried out on the cationic species for the two different Brookhart's catalyst systems: [{ArN CH-HC NAr}NiR''] + (3a) and [{ArN CMe-MeC NAr}NiR''] + (3b) (where Ar={2,6-C 6 H 3 (Me) 2 } and R''=Me). These calculations reveal that the conformation of aryl groups attached to nitrogen atoms could provide a suitable explanation for...
Alkylamidinate complexes have been recently reported to be useful catalysts for olefin polymerisation as an alternative to metallocene systems. The present work reports theoretical calculations performed at DFT level for ethylene insertion reactions in zirconium and titanium alkylamidinate compounds with variable structural complexity. The energy barriers obtained for these reactions show that these...
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