Consideration of an activity of the metallocene catalyst by using molecular mechanics, molecular dynamics and QSAR

摘要

Recently metallocene based catalyst are widely used for the olefin polymerization catalyst. It is well known however that the metallocene catalysts do not show any activity without cocatalyst and also their activity depends on content and species of cocatalyst. In this study, the most stable structures of various catalyst-cocatalyst systems were calculated by using molecular mechanics (MM) and molecular dynamics (MD). Various structural parameters which are related to the space between central atoms of catalyst and cocatalyst, charges, and interaction energy were obtained from those structures. By using the quantitative activity-structure relationship (QSAR) analysis, the space between catalyst and cocatalyst was found to be the main factor to control the activity. By using this acknowledgment the activity of the metallocene catalyst may be roughly estimated without using the heavy ab initio molecular orbital calculation.