Dynamics study of metallocene catalyst using molecular dynamics

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

研究成果: Conference article査読

2 被引用数 (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.

ジャーナルApplied Surface Science
出版ステータスPublished - 1998
イベントProceedings of the 1997 4th International Symposium on Atomically Controlled Surfaces and Intefaces, ACSI-4 - Tokyo, Jpn
継続期間: 1997 10月 271997 10月 30

ASJC Scopus subject areas

  • 化学 (全般)
  • 凝縮系物理学
  • 物理学および天文学(全般)
  • 表面および界面
  • 表面、皮膜および薄膜


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