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 - Jun 1 2009

    All Science Journal Classification (ASJC) codes

    • Catalysis
    • Chemistry(all)

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