Theoretical investigation of ethylene/1-butene copolymerization process using constrained geometry catalyst (CpSiH 2 NH)-Ti-Cl 2

Hema Malani, Shigekazu Hayashi, Huifeng Zhong, Riadh Sahnoun, Hideyuki Tsuboi, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

研究成果: Article査読

9 被引用数 (Scopus)

抄録

The ethylene/1-butene copolymerization using constrained geometry catalyst CpSiH 2 -NH-TiCl 2 (CGC) was investigated by the density functional theory and molecular dynamics. Structures and energetics of reactants, π-complexes, transition states, and products during insertion of ethylene and 1-butene monomers into the catalytic reactive site of the CGC were investigated by the density functional theory (DFT) using the software Dmol 3 , while dynamics of atoms during copolymerization process was investigated by classical molecular dynamics (MD) using the New-Ryudo-CR program. The calculated results were compared with the available experimental and theoretical ones. It was found that the ethylene insertion into Ti-Me active species is energetically more favorable than the butene one and the 2,1-butene insertion is more favorable than 1,2-butene one. Once the initial ethylene insertion has taken place, the further ethylene insertion occurring with a less energy barrier, in good agreement with experimental findings.

本文言語English
ページ(範囲)7608-7611
ページ数4
ジャーナルApplied Surface Science
254
23
DOI
出版ステータスPublished - 2008 9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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