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- W3042571761 endingPage "1590" @default.
- W3042571761 startingPage "1590" @default.
- W3042571761 abstract "Zirconocene-catalyzed coordination oligomerization of higher α-olefins is of theoretical and practical interest. In this paper, we present the results of experimental and theoretical study of α-olefin oligomerization, catalyzed by (η5-C5H5)]2ZrX2 1/1′ and O[SiMe2(η5-C5H4)]2ZrX2 2/2′ (X = Cl, Me) with the activation by modified methylalymoxane MMAO-12 or by perfluoroalkyl borate [PhNMe2H][B(C6F5)4] (NBF) in the presence and in the absence of organoaluminium compounds, Al(CH2CHMe2)3 (TIBA) and/or Et2AlCl. Under the conditions providing a conventional mononuclear reaction mechanism, 1′ catalyzed dimerization with low selectivity, while 2′ initiated the formation of oligomers in equal mass ratio. The presence of TIBA and especially Et2AlCl resulted in an increase of the selectivity of dimerization. Quantum chemical simulations of the main and side processes performed at the M-06x/ DGDZVP level of the density functional theory (DFT) allowed to explain experimental results involving traditional mononuclear and novel Zr-Al1 and Zr-Al2 mechanistic concepts." @default.
- W3042571761 created "2020-07-23" @default.
- W3042571761 creator A5004517071 @default.
- W3042571761 creator A5011067501 @default.
- W3042571761 creator A5014498789 @default.
- W3042571761 creator A5073222125 @default.
- W3042571761 date "2020-07-17" @default.
- W3042571761 modified "2023-10-10" @default.
- W3042571761 title "Experimental and Theoretical Study of Zirconocene-Catalyzed Oligomerization of 1-Octene" @default.
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- W3042571761 doi "https://doi.org/10.3390/polym12071590" @default.
- W3042571761 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/7407618" @default.
- W3042571761 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/32708995" @default.
- W3042571761 hasPublicationYear "2020" @default.