Significant zirconium-alkyl group effects an ion pair formation thermodynamics and structural reorganization dynamics in zirconocenium alkyls

Substantial Zr-alkyl group (R) effects on ion pair thermodynamic stability as well as on ion pair solution structure and structural dynamics are reported in the [(1,2-Me2Cp)(2)ZrR](+)[CH3B(C6F5)(3)](-) series, where R = CH3, CH2C(CH3)(3), CH2Si(CH3)(3), and CH[Si(CH3)(3)](2). These quantitative results underscore the effects such R moieties are likely to play in group 4 metallocene-mediated olefin polymerization catalysis.