Density Functional Study on Activation and Ion-Pair Formation in Group IV Metallocene and Related Olefin Polymerization Catalysts

The enthalpy of activation by B(C6F5)3 and subsequent ion pair formation for the mono(cyclopentadienyl), constrained-geometry, and bis(cyclopentadienyl) titanium and zirconium precatalysts were investigated by DFT methods. Solvation effects were incorporated by single-point calculations using the co...

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Veröffentlicht in:	Organometallics 1999-10, Vol.18 (22), p.4624-4636
Hauptverfasser:	Chan, Mary S. W, Vanka, Kumar, Pye, Cory C, Ziegler, Tom
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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