Skip to main content
SpringerLink
Log in

A DFT Study of Ethylene Polymerization by Zirconocene-boron Catalytic Systems

  • Conference paper
Organometallic Catalysts and Olefin Polymerization

Abstract

The effect of anion A on the energy profile of the interaction Cp2ZrEt+A + C2H4 → Cp2ZrBu+A (A = CH3B(C6F5)3, B(C6F5)4) was studied. The addition of olefin to the ion pair Cp2ZrEt+A is characterized by an appreciable energy barrier and even can be the rate-determining stage of the overall process. The “front-perpendicular” approach of ethylene molecule to nonagostic isomer of Cp2ZrEt+A (5c) was found to be energetically most favorable. The results suggest that “nonagostic” reaction channels characterized by stabilization of intermediates and transition states should be growing in importance with enhancement of the nucleophilicity of the counterion.

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

Access this chapter

Log in via an institution
Chapter
USD 29.95
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
USD 39.99
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD 54.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Institutional subscriptions

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. H.-H. Brintzinger, D. Fischer, R. Mulhaupt, B. Rieger and R.M. Waymouth, Angew. Chem.Int.Ed Engl, 1995,34, 1143

    Article  CAS  Google Scholar 

  2. P. Margl, L. Deng, T. Ziegler, Organometallics, 1998, 17, 933

    Article  CAS  Google Scholar 

  3. P. Margl, J.C.W. Lohrenz, T. Ziegler and P. Blochl, J.Amer.Chem.Soc., 1996, 118, 4434

    Article  CAS  Google Scholar 

  4. J.C.W. Lohrenz, T.K. Woo, T. Ziegler, J.Amer.Chem.Soc., 1995, 117, 12793

    Article  CAS  Google Scholar 

  5. J.C.W. Lohrenz, T.K. Woo, L. Fan, T. Ziegler, J.Organomet.Chem., 1995, 497, 91

    Article  CAS  Google Scholar 

  6. T.K. Woo, L. Fan, T. Ziegler, Organometallics, 1994, 13, 2252

    Article  CAS  Google Scholar 

  7. M.S.W. Chan, K. Vanka, C.C. Pye, T. Ziegler, Organometallics, 1999, 18, 4624

    Article  CAS  Google Scholar 

  8. K. Vanka, M.S.W. Chan, C.C. Pye, T. Ziegler, Organometallics, 2000

    Google Scholar 

  9. D.N. Laikov, Chem. Phys. Lett., 1997, 281, 151

    Article  CAS  Google Scholar 

  10. J.P. Perdew, K. Burke, M. Ernzerhof, Phys.Chem.Lett., 1996, 77, 3865

    CAS  Google Scholar 

  11. P. Cossee, Tetrahedron Lett., 1960, 12, 17

    Article  Google Scholar 

  12. P. Cossee, J.Catal., 1964, 3, 80

    Article  CAS  Google Scholar 

  13. E.J. Arlman, P. Cossee,, J.Catal., 1964, 3, 99

    Article  CAS  Google Scholar 

  14. L. Cavallo, G. Guerra, M. Vacatello, P. Corradini, Macromolecules, 1991, 24, 1784

    Article  CAS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Chemistry Department, M.V.Lomonosov Moscow State University, Leninskie gory, Moscow, Russia, 119899

    Ilya E. Nifant’ev, Leila Yu Ustynyuk & Dmitri N. Laikov

Authors
  1. Ilya E. Nifant’ev
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Leila Yu Ustynyuk
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Dmitri N. Laikov
    View author publications

    You can also search for this author in PubMed Google Scholar

Editor information

Editors and Affiliations

  1. Hydrocarbon Process Chemistry, Sintef Applied Chemistry, PO.Box 124, Blindern, N-0314, Oslo, Norway

    Richard Blom

  2. Borealis AS, 3960, Stathelle, Norway

    Arild Follestad

  3. Institute of Chemical Engineering, NTNU, 7491, Trondheim, Norway

    Erling Rytter

  4. Department of Chemistry, University of Oslo, P.O.Box 1033, Blindern, 0315, Oslo, Norway

    Mats Tilset

  5. Department of Chemistry, NTNU, N-7491, Trondheim, Norway

    Martin Ystenes

Rights and permissions

Reprints and permissions

Copyright information

© 2001 Springer-Verlag Berlin Heidelberg

About this paper

Cite this paper

Nifant’ev, I.E., Ustynyuk, L.Y., Laikov, D.N. (2001). A DFT Study of Ethylene Polymerization by Zirconocene-boron Catalytic Systems. In: Blom, R., Follestad, A., Rytter, E., Tilset, M., Ystenes, M. (eds) Organometallic Catalysts and Olefin Polymerization. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-59465-6_7

Download citation

  • DOI: https://doi.org/10.1007/978-3-642-59465-6_7

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-642-63987-6

  • Online ISBN: 978-3-642-59465-6

  • eBook Packages: Springer Book Archive

Publish with us

Policies and ethics

Search

Navigation