Dynamics study of metallocene catalyst using molecular dynamics

Takeshi Sato, Yasunori Oumi, Hiromitsu Takaba, Momoji Kubo, Abhijit Chatterjee, Kazuo Teraishi, Akira Miyamoto

Research output: Contribution to journalConference articlepeer-review

3 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)501-505
Number of pages5
JournalApplied Surface Science
Publication statusPublished - 1998
EventProceedings of the 1997 4th International Symposium on Atomically Controlled Surfaces and Intefaces, ACSI-4 - Tokyo, Jpn
Duration: 1997 Oct 271997 Oct 30


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