期刊
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
卷 -, 期 26, 页码 4420-4428出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/ejic.201500862
关键词
Homogeneous catalysis; Zirconium; Sandwich complexes; Polymerization; Polypropene; Density functional calculations
资金
- Academy of Finland [251448]
- Academy of Finland (AKA) [251448, 251448] Funding Source: Academy of Finland (AKA)
A combined computational and experimental study was carried out to evaluate control of the microstructure of isotactic polypropene by C-2-symmetric zirconocenes with rac-SiMe2[Ind](2)-based ligands. Building on the highly regio- and stereospecific catalyst combining 2-Me and 4-Ph substituents, we made further modifications to the ligand framework by systematic addition of alkyl substituents. Propene insertion barriers are given for a total of 24 catalysts. Calculations and experiments show that the series of catalysts produce highly stereoregular isotactic polypropene. Regiocontrol can be markedly improved by addition of 3-Me substituents or by replacing 2-Me with bulkier 2-alkyl substituents on the indenyl ligand, but the former is accompanied by loss of stereocontrol and the latter by significantly increased overall barriers for propene insertion. The combination of methyl substituents and tBu groups on the 4-Ph ligand substituents is shown to provide improved regiocontrol without sacrificing high stereocontrol.
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