A proposal on an index of activities and selectivities of olefin polymerization catalysts by using 'paired interacting orbitals (PIO)' analysis

Olefin insertion and chain transfer to monomer on O_h-CH₃MCl₄]^m(M = Ti, Zr, m = –1, –2: models of Ziegler-Natta catalysts) and T_d-CH₃ML₂]^m(M = Ti, Zr; L = Cl, Cp m = 0, +1: models of metallocene catalysts) were analyzed by paired interacting orbitals (PIO) proposed by Fujimoto et al. Polymerization activities, molecular weights and regioselectivities of propylene insertion were easily predicted by using the total overlap population of all PIOs as an index of catalytic reactions.