DFT study of dimethylzirconocene activation by one or two Al(C6F5)3 molecules, formation of ion pairs and their reactions with ethylene

The interaction of ethylene with the catalytic particles, ion pairs Cp 2 ZrMe + A – [Cp = η 5 -C 5 H 5 , A – = MeAl(C 6 F 5 ) 3 – or (C 6 F 5 ) 3 Al–Me–Al(C 6 F 5 ) 3 – ], has been investigated. The participation of two molecules of Al-containing activator in the formation of a catalytic particle facilitates more efficiently the polymerization reaction as compared to one molecule of Al-containing activator.