Ultra accelerated quantum chemical molecular dynamics study on ethylene polymerization reaction using CpSiH2NHTiCl2- Constrained geometry catalyst

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

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

The ethylene polymerization process using constrained geometry catalyst CpSiH2-NH-TiCl2 (CGC) was investigated by ultra accelerated quantum chemical molecular dynamics (UA-QCMD). We observed that the co catalyst MAO reacted with Ti CGC and forms ion pair within 85 fs. With the coordination of ethylene monomer the MAO-CGC ion pair dissociated and once the initial ethylene insertion has taken place, the further ethylene insertion occurring with a less energy barrier, is in good agreement with experimental findings.

Original languageEnglish
Pages (from-to)724-730
Number of pages7
JournalTopics in Catalysis
Volume52
Issue number6-7
DOIs
Publication statusPublished - 2009 Jun 1

Keywords

  • Co catalyst
  • Constrained geometry catalyst
  • Quantum chemical molecular dynamics

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)

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