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

doi:10.1007/s11244-009-9210-8

Ultra accelerated quantum chemical molecular dynamics study on ethylene polymerization reaction using CpSiH₂NHTiC_l2- 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 journal › Article › peer-review

3 Citations (Scopus)

Abstract

The ethylene polymerization process using constrained geometry catalyst CpSiH₂-NH-TiC_l2 (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 language	English
Pages (from-to)	724-730
Number of pages	7
Journal	Topics in Catalysis
Volume	52
Issue number	6-7
DOIs	https://doi.org/10.1007/s11244-009-9210-8
Publication status	Published - Jun 2009

All Science Journal Classification (ASJC) codes

Catalysis
Chemistry(all)

Access to Document

10.1007/s11244-009-9210-8

Cite this

Malani, H., Hayashi, S., Suzuki, A., Sahnoun, R., Tsuboi, H., Koyama, M., Hatakeyama, N., Endou, A., Takaba, H., Kubo, M., Del Carpio, C. A., & Miyamoto, A. (2009). Ultra accelerated quantum chemical molecular dynamics study on ethylene polymerization reaction using CpSiH₂NHTiC_l2- Constrained geometry catalyst. Topics in Catalysis, 52(6-7), 724-730. https://doi.org/10.1007/s11244-009-9210-8

Malani, H, Hayashi, S, Suzuki, A, Sahnoun, R, Tsuboi, H, Koyama, M, Hatakeyama, N, Endou, A, Takaba, H, Kubo, M, Del Carpio, CA & Miyamoto, A 2009, 'Ultra accelerated quantum chemical molecular dynamics study on ethylene polymerization reaction using CpSiH₂NHTiC_l2- Constrained geometry catalyst', Topics in Catalysis, vol. 52, no. 6-7, pp. 724-730. https://doi.org/10.1007/s11244-009-9210-8

@article{b8379f4e7bd14d6291af54c5ad5f371c,

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

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.",

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

year = "2009",

month = jun,

doi = "10.1007/s11244-009-9210-8",

language = "English",

volume = "52",

pages = "724--730",

journal = "Topics in Catalysis",

issn = "1022-5528",

publisher = "Springer Netherlands",

number = "6-7",

}

TY - JOUR

T1 - Ultra accelerated quantum chemical molecular dynamics study on ethylene polymerization reaction using CpSiH2NHTiCl2- Constrained geometry catalyst

AU - Malani, Hema

AU - Hayashi, Shigekazu

AU - Suzuki, Ai

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

PY - 2009/6

Y1 - 2009/6

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=77957884978&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=77957884978&partnerID=8YFLogxK

U2 - 10.1007/s11244-009-9210-8

DO - 10.1007/s11244-009-9210-8

M3 - Article

AN - SCOPUS:77957884978

SN - 1022-5528

VL - 52

SP - 724

EP - 730

JO - Topics in Catalysis

JF - Topics in Catalysis

IS - 6-7

ER -

Ultra accelerated quantum chemical molecular dynamics study on ethylene polymerization reaction using CpSiH₂NHTiC_l2- Constrained geometry catalyst

Abstract

All Science Journal Classification (ASJC) codes

Access to Document

Other files and links

Fingerprint

Cite this