DFT modeling of the post-titanocene catalytic system LTiCl₂-Bu₂Mg-Et₂AlCl for alkene polymerization: The role of alkyl bridge Mg-C-Ti and β-agostic C-H-Ti bonds in the formation of active centers

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• 作者：Leila Y. Ustynyuk ^{leila_ust@mail.ru}
• 关键词：Post-titanocenes ; Magnesium alkyl chlorides ; Ethylene ; Polymerization ; Density functional theory method (DFT)
• 刊名：Journal of Molecular Catalysis A: Chemical
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：426
• 期：part_PB
• 页码：600-609
• 全文大小：1723 K
• 卷排序：426

文摘

The effect of Mg-containing compounds in ethylene polymerization is discussed. The reactions of LTiCl2 with R2Mg/R2AlCl (R = Me, Et) are studied. The complexes LTiCl2·nRMgCl·(2 − n)R2AlCl (n = 1,2) are the primary products. The primary products isomerize into the active centers via the intermediate complexes. The energy barriers of the active center formation are small in the Mg-containing systems.