796972-06-0Relevant academic research and scientific papers
Use of computational and synthetic chemistry in catalyst design: A new family of high-activity ethylene polymerization catalysts based on titanium tris(amino)phosphinimide complexes
Beddie, Chad,Hollink, Emily,Wei, Pingrong,Gauld, James,Stephan, Douglas W.
, p. 5240 - 5251 (2008/10/09)
DFT calculations of the mechanism of polymerization for the series of catalyst models derived from CpTiMe2(NPR3) (R = Me, NH2, H, Cl, F) demonstrate the critical role of ion pairing in determining the overall barrier to polymerization and suggest that electron-donating substituents reduce this barrier. Based on these results, a family of precatalysts of general formula Cp′TiX2(NP(NR 2)3) (X = Cl, Me) were developed. This approach using computational methods to guide the synthetic efforts has afforded a new, readily accessible, and easily varied family of highly active ethylene polymerization catalysts based on titanium tris(ammo)phosphinimide complexes.
