Toward quantitative prediction of stereospecificity of metallocene-based catalysts for α-olefin polymerization

Research contributions which are closely related to the modeling of stereospecificity for metallocene-based α-olefin polymerization in the homogeneous phase, a field dating back to the late 1980s, are reviewed. Particular emphasis is placed on recent, partially published, efforts based on schemes combining quantum mechanics (QM) and molecular mechanics (MM), which attempt a more accurate prediction of the polymer microstructure.