Counter anion binding in the phenoxyimine, salan and metallocene olefin polymerization catalysts activated with perfluorophenylborate

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• 作者：Zygmunt Flisak ; Akinobu Shiga
• 关键词：DFT ; Paired interacting orbitals (PIO) ; Phenoxyimine ; FI catalyst ; Olefin polymerization
• 刊名：Journal of Organometallic Chemistry
• 出版年：2012
• 出版时间：1 November, 2012
• 年：2012
• 卷：718
• 期：Complete
• 页码：124-130
• 全文大小：758 K

文摘

Ion pair separation is a process that may influence the activity of homogeneous catalysts of olefin polymerization. We have studied the energy of separation for selected titanium and zirconium metallocene and post-metallocene catalytic ion pairs by means of DFT, dispersion-corrected DFT and Paired Interacting Orbitals method (PIO). Unusually weak cation-anion interactions in the bis(phenoxyimine) systems were attributed to strong electron-donating properties of the phenoxyimine ligands. Energy decomposition analysis (EDA) revealed that almost 70 % of the counter ion binding energy results from electrostatic interactions. The PIO method made it possible to analyze the nature of the cation-anion binding and associate its strength with the total overlap population of PIOs.