Skip to main content
SpringerLink
Log in

Ultra Accelerated Quantum Chemical Molecular Dynamics Study on Ethylene Polymerization Reaction Using CpSiH2NHTiCl2—Constrained Geometry Catalyst

  • Original Paper
  • Published:
Topics in Catalysis Aims and scope Submit manuscript

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.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1
Fig. 2

Similar content being viewed by others

References

  1. Baird MC (2000) Chem Rev 100:1471

    Article  CAS  Google Scholar 

  2. Woo TK, Margl PM, Lohrenz JCW, Blöchl PE, Ziegler T (1996) J Am Chem Soc 118:13021

    Article  CAS  Google Scholar 

  3. Chang MC (1999) Bull Korean Chem Soc 20:1269

    CAS  Google Scholar 

  4. Braunschweig H, Breitling FM (2006) Coord Chem Rev 25:2691

    Article  Google Scholar 

  5. Nomura K, Liu J, Padmanabhan S, Kitiyanan B (2007) J Mol Catal A 267:1

    Article  CAS  Google Scholar 

  6. Zurek E, Ziegler T (2003) Faraday Discuss 124:93

    Article  CAS  Google Scholar 

  7. Yang SH, Huh J, Jo WH (2005) Macromolecules 38:1402

    Article  CAS  Google Scholar 

  8. Margl P, Lohrenz JCW, Ziegler T, Blöchl PE (1996) J Am Chem Soc 118:4434

    Article  CAS  Google Scholar 

  9. Minieri G, Corradini P, Zambelli A, Guerra G, Cavallo L (2001) Macromolecules 34:2459

    Article  CAS  Google Scholar 

  10. Yang SH, Jo WH (2003) J Chem Phys 119:1824

    Article  CAS  Google Scholar 

  11. Ramos J, Escalona AM, Martínez S, Salazar JM, Cruz V (2005) J Chem Phys 122:074901

    Article  Google Scholar 

  12. Fusco R, Longo L, Masi F, Garbassi F (1997) Macromolecules 30:7673

    Article  CAS  Google Scholar 

  13. Fusco R, Longo L, Proto A, Masi F, Garbassi F (1998) Macromol Rapid Commun 19:257

    Article  CAS  Google Scholar 

  14. Nifant’ev IE, Ustynyuk LY, Laikov DN (2001) Organometallics 20:5375

    Article  Google Scholar 

  15. Chan MSW, Vanka K, Pye CC, Ziegler T (1999) Organometallics 18:4624

    Article  CAS  Google Scholar 

  16. Chan MSW, Ziegler T (2000) Organometallics 19:5182

    Article  CAS  Google Scholar 

  17. Vanka K, Ziegler T (2001) Organometallics 20:905

    Article  CAS  Google Scholar 

  18. Ferreira ML, Belelli PG, Damiani DE (2001) Macromol Chem Phys 202:495

    Article  CAS  Google Scholar 

  19. Cossee P (1964) J Catal 3:80

    Article  CAS  Google Scholar 

  20. Huang J, Rempel GL (1995) Prog Polym Sci 20:459

    Article  CAS  Google Scholar 

  21. Yoshida T, Koga N, Morokuma K (1995) Organometallics 14:746

    Article  CAS  Google Scholar 

  22. Yoshida T, Koga N, Morokuma K (1996) Organometallics 15:777

    Article  Google Scholar 

  23. Woo TK, Margl P, Ziegler T (1997) Organometallics 16:3454

    Article  CAS  Google Scholar 

  24. Miyamoto A, Kobayashi Y, Elanany M, Tsuboi H, Koyama M, Endou A, Takaba H, Kubo M, Del Carpio CA, Selvam P (2007) Microporous Mesoporous Mater 101:324

    Article  CAS  Google Scholar 

  25. Selvam P, Tsuboi H, Koyama M, Kubo M, Miyamoto A (2005) Catal Today 100:11

    Article  CAS  Google Scholar 

  26. Takaba H, Hayashi S, Zhong H, Malani H, Suzuki A, Sahnoun R, Koyama M, Tsuboi H, Hatakeyama N, Endou A, Kubo M, Del Carpio CA, Miyamoto A (2008) Appl Surf Sci 254:7955

    Google Scholar 

  27. 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) Appl Surf Sci 254:7608

    Google Scholar 

  28. Carzaferri G, Forss L, Kamber I (1989) J Phys Chem 93:5366

    Article  Google Scholar 

  29. Kotani M, Amemiya A, Ishiguro E, Kimura T (1963) Tables of molecular orbitals. Maruzen, Tokyo

    Google Scholar 

  30. Miyamoto A, Kikuchi H, Onuma H, Tsuboi H, Koyama M, Hatakeyama N, Endou A, Takaba H, Kubo M, Del Carpio CA (2007) J Soc Inf Disp 15:307

    Article  CAS  Google Scholar 

  31. Young M, Ma CM, Ting C (2002) Russ J Coord Chem 28:25

    Article  CAS  Google Scholar 

  32. Lide DR (1996) In: CRC handbook of chemistry and physics, 77th edn. CRC Press, Boca Raton, FL, pp 9-63–9-69

Download references

Author information

Authors and Affiliations

  1. Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba, Sendai, 980-8579, Japan

    Hema Malani, Shigekazu Hayashi, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Carlos A. Del Carpio & Akira Miyamoto

  2. Hayashi Office, 7-58-14 Nishijyo, Suzuka, Mie, 513-0809, Japan

    Shigekazu Hayashi

  3. Department of Chemical Engineering, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba, Sendai, 980-8579, Japan

    Riadh Sahnoun, Michihisa Koyama, Hiromitsu Takaba & Akira Miyamoto

  4. Fracture and Reliability Research Institute, Tohoku University, 6-6-11-701 Aoba, Sendai, 980-8579, Japan

    Momoji Kubo

  5. New Industry Creation Hatchery Center, Tohoku University, 6-6-10 Aoba, Sendai, 980-8579, Japan

    Ai Suzuki & Akira Miyamoto

Authors
  1. Hema Malani
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Shigekazu Hayashi
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Ai Suzuki
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Riadh Sahnoun
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Hideyuki Tsuboi
    View author publications

    You can also search for this author in PubMed Google Scholar

  6. Michihisa Koyama
    View author publications

    You can also search for this author in PubMed Google Scholar

  7. Nozomu Hatakeyama
    View author publications

    You can also search for this author in PubMed Google Scholar

  8. Akira Endou
    View author publications

    You can also search for this author in PubMed Google Scholar

  9. Hiromitsu Takaba
    View author publications

    You can also search for this author in PubMed Google Scholar

  10. Momoji Kubo
    View author publications

    You can also search for this author in PubMed Google Scholar

  11. Carlos A. Del Carpio
    View author publications

    You can also search for this author in PubMed Google Scholar

  12. Akira Miyamoto
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Akira Miyamoto.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Malani, H., Hayashi, S., Suzuki, A. et al. Ultra Accelerated Quantum Chemical Molecular Dynamics Study on Ethylene Polymerization Reaction Using CpSiH2NHTiCl2—Constrained Geometry Catalyst. Top Catal 52, 724–730 (2009). https://doi.org/10.1007/s11244-009-9210-8

Download citation

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s11244-009-9210-8

Keywords

Search

Navigation