Structure−Activity Relationship Study of the Metallocene Catalyst Activity in Ethylene Polymerization

Three-dimensional quantitative structure−activity relationship (3D-QSAR) methods have been successfully applied in the field of drug design to search for a correlation between detailed molecular structure and bioactivity. Other areas, such as the development of single-site catalysts for homogeneous olefin polymerization, could benefit from the potential advantages associated with the 3D-QSAR technique. Using 3D-QSAR, in particular the comparative molecular field analysis (COMFA) method, the experimental results obtained for polymerization activity have been successfully correlated with 3D structural descriptors such as steric, electrostatic, LUMO, and local softness fields calculated by density functional theory (DFT) methods. The good predictive ability of the models allows one to consider the application of the 3D-QSAR methodology as a valuable tool in the design of better catalysts for olefin polymerization.