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

Research output: Contribution to journalArticle

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Abstract

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.

Original languageEnglish
Pages (from-to)7608-7611
Number of pages4
JournalApplied Surface Science
Volume254
Issue number23
DOIs
Publication statusPublished - Sep 30 2008

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Butenes
Copolymerization
Ethylene
Catalysts
Geometry
Density functional theory
Molecular dynamics
Energy barriers
Monomers
ethylene
1-butene
Atoms

All Science Journal Classification (ASJC) codes

  • Surfaces, Coatings and Films

Cite this

Theoretical investigation of ethylene/1-butene copolymerization process using constrained geometry catalyst (CpSiH 2 NH)-Ti-Cl 2 . / Malani, Hema; Hayashi, Shigekazu; Zhong, Huifeng; Sahnoun, Riadh; Tsuboi, Hideyuki; Koyama, Michihisa; Hatakeyama, Nozomu; Endou, Akira; Takaba, Hiromitsu; Kubo, Momoji; Del Carpio, Carlos A.; Miyamoto, Akira.

In: Applied Surface Science, Vol. 254, No. 23, 30.09.2008, p. 7608-7611.

Research output: Contribution to journalArticle

Malani, H, Hayashi, S, Zhong, H, Sahnoun, R, Tsuboi, H, Koyama, M, Hatakeyama, N, Endou, A, Takaba, H, Kubo, M, Del Carpio, CA & Miyamoto, A 2008, ' Theoretical investigation of ethylene/1-butene copolymerization process using constrained geometry catalyst (CpSiH 2 NH)-Ti-Cl 2 ', Applied Surface Science, vol. 254, no. 23, pp. 7608-7611. https://doi.org/10.1016/j.apsusc.2008.01.121
Malani, Hema ; Hayashi, Shigekazu ; Zhong, Huifeng ; Sahnoun, Riadh ; Tsuboi, Hideyuki ; Koyama, Michihisa ; Hatakeyama, Nozomu ; Endou, Akira ; Takaba, Hiromitsu ; Kubo, Momoji ; Del Carpio, Carlos A. ; Miyamoto, Akira. / Theoretical investigation of ethylene/1-butene copolymerization process using constrained geometry catalyst (CpSiH 2 NH)-Ti-Cl 2 In: Applied Surface Science. 2008 ; Vol. 254, No. 23. pp. 7608-7611.
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AU - Sahnoun, Riadh

AU - Tsuboi, Hideyuki

AU - Koyama, Michihisa

AU - Hatakeyama, Nozomu

AU - Endou, Akira

AU - Takaba, Hiromitsu

AU - Kubo, Momoji

AU - Del Carpio, Carlos A.

AU - Miyamoto, Akira

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AB - 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.

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