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Keywords: Homogeneous catalysis / Zirconium / Sandwich complexes / Polymerization / Polypropene / Density functional calculationsA combined computational and experimental study was carried out to evaluate control of the microstructure of isotactic polypropene by C 2 -symmetric zirconocenes with rac-SiMe 2 -[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[a]