Polymerization Activity Prediction of Zirconocene Single-Site Catalysts Using 3D Quantitative Structure–Activity Relationship Modeling

We have applied 3D-QSAR chemometric tools to analyze
the polymerization
activity of a series of analogous zirconocene catalysts with different
substitution patterns in the cyclopentadienyl rings. The selection
of the most stable conformers was performed by means of a conformational
analysis of the different catalysts in a step previous to the QSAR
study. The calculated QSAR model has been assessed in robustness following
a progressive scrambling protocol that helps to check redundancy in
the descriptor space. This model presents a good predictive ability
as tested with a set of four catalysts. The final model is controlled
mostly by steric contributions, which can be related to the weakness
of the catalyst–cocatalyst interaction.