Dynamics study of metallocene catalyst using molecular dynamics

Molecular dynamics (MD) simulation was applied to investigate the dynamics of metallocene catalyst. We introduced a cocatalyst, large substituents on cyclopentadienyl (Cp) ring, and a longer polymer chain, along with a cationic active center. The study on interaction between the active center and the cocatalyst revealed that one or two fluorines of (C₆F₅)₄B^- are coordinated to the unsubstituted coordination space in the most stable state. A metastable state was also found, where (C₆F₅)₄B^- interacts with the whole active center, and moreover one or two fluorines come closer to a Si atom. The mobility of the polymer chain bonded to a higher isospecific metallocene active center was found to be more retarded than that bonded to a lower stereospecific metallocene active center. The investigation of the dynamics of polymer chain using our MD simulations would allow us to predict the stereospecificity of various metallocene catalysts.