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

Abstract

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.