Ion pairs formed in metallocene-based systems by the “double activation” mechanism and their catalytic activity

Abstract

The DFT method is used to study the interaction between metallocene catalyst precursors used in ethylene and propylene polymerization and two molecules of the Al-containing cocatalyst Al(C 6 F 5 ) 3 . The participation of two Al centers in metallocene activation accounts for the catalytic activity and other properties of the catalytic systems. Two energy parameters characterizing the number of active sites and the polymerization rate per site are calculated.