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)

抄録

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.

本文言語English
ページ(範囲)501-505
ページ数5
ジャーナルApplied Surface Science
130-132
DOI
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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