Activity analysis of metallocene catalysts for butadiene polymerization by using molecular mechanics, molecular dynamics, and activity-structure relationship-analysis

As for metallocene catalyst, which can control activation, stereoregularity of polymers, and molecule weight distribution by changing the chemical structure of the catalyst and cocatalyst, many practical and theoretical researches are progressing. Recently we applied molecule dynamics and molecular mechanics calculation to the catalyst-cocatalyst systems for ethylene polymerization and found that the polymerization activity is heavily related to the interaction strength and the most stable structure obtained by these methods. Here we report the validity of this technique fot the vanadium metallocene catalyst systems which show high activity for the polymerization of butadiene. The analysis of the relation between interaction strength and activity would give a clue to designing the catalyst.