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

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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

All Science Journal Classification (ASJC) codes

  • Surfaces, Coatings and Films

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    Malani, H., Hayashi, S., Zhong, H., Sahnoun, R., Tsuboi, H., Koyama, M., Hatakeyama, N., Endou, A., Takaba, H., Kubo, M., Del Carpio, C. A., & Miyamoto, A. (2008). Theoretical investigation of ethylene/1-butene copolymerization process using constrained geometry catalyst (CpSiH 2 NH)-Ti-Cl 2 Applied Surface Science, 254(23), 7608-7611. https://doi.org/10.1016/j.apsusc.2008.01.121