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Forcefield Calculations on Zirconocene Compounds

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Ziegler Catalysts

Abstract

Depending on the level of accuracy desired, calculations on zirconocene compounds can only be performed by imposing certain restrictions upon the system of interest, which again might limit the transferability of the results to experimental problems. While force field calculations in general are looked at as the lower end of this accuracy scale they can be performed on systems of almost any size, and therefore, at least in principle, allow for the most “realistic” systems to be studied. The quality of the results depend, apart from the force field algorithm used, mainly on the force field parameters necessary to describe the system. Users of most of todays force field programs still face three fundamental problems:

how to handle metal-ligand π-bonds in the context of a valence force field,

how to parameterize metal-ligand interactions and

what level of accuracy can be achieved.

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References

  1. Andrews DH (1939) J Chem Rev 36: 544

    Google Scholar 

  2. Maple JR, Dinur U, Hagler AT (1988) Proc Nat Acad Sci USA 85: 5350;

    Article  CAS  Google Scholar 

  3. Maple JR, Thacher TS, Dinur U, Hagler AT (1990) Chem Design Automation News 5(9): 5;

    Google Scholar 

  4. Allured VS, Kelly CM, Landis CR (1991) J Am Chem Soc 113: 1;

    Article  CAS  Google Scholar 

  5. Aleman C, Canela EI, Franco R, Orozco M (1991) J Comp Chem 12: 664

    Article  CAS  Google Scholar 

  6. Progam SYBYL versions 5.2–6.0, Tripos Assoc, St. Louis, USA

    Google Scholar 

  7. Clark M, Cramer RD III, Van Opdenbosch N (1989) J Comp Chem 10: 982

    Article  CAS  Google Scholar 

  8. Program DISCOVER versions 2.4–3.1, Biosym Techn, San Diego, USA Angermund K (1992) publication in preparation

    Google Scholar 

  9. Nolte M (1992) Eine Methode zur Beschreibung von π-Bindungen in Valenzkraftfeldern. Molecular Modelling an Verbindungen mit Zirconocenfragmenten. Thesis, Westfälische Wilhelms-Universität Münster For additional informations please contact the authors.

    Google Scholar 

  10. Timofeeva TV, Solovokhotov YL, Struchkov YT (1987) Dokl Akad Nawk SSSR 294: 1173

    Google Scholar 

  11. Du Plooy KE, Marais CF, Carlton L, Hunter R, Boeyens JCA, Coville NJ (1989) Inorg Chem 28: 3855

    Article  Google Scholar 

  12. Angermund K, Krüger C, Nolte M (1990) Molecular mechanics calculations and crystal structures of Bis(cyclopentadienyl)zirconium(IV)-dihalides. A new concept for modeling π-bonded systems, in: Elmau 3 Computational methods in chemical design. Molecular modeling theory and experiment, conference proceedings, 15–20 October 1990, Schloß Elmau, Germany, p119

    Google Scholar 

  13. Castonguay LA, Rappe AK (1992) J. Am. Chem. Soc. 114: 5832;

    Article  CAS  Google Scholar 

  14. Hart JR, Rappe AK (1993) J. Am. Chem. Soc. 115: 6159

    Article  CAS  Google Scholar 

  15. Cambridge Crystallographic Data Centre, University Chemical Laboratory, Lensfield Road, Cambridge CB21EW, U.K.

    Google Scholar 

  16. Petersen JL, Egan Jr JW (1983) Inorg Chem 22: 3571;

    Article  CAS  Google Scholar 

  17. Rodgers RD, Benning MM, Kurihara LK, Moriarty KJ, Rausch MD (1985) J Organmet Chem 293: 51;

    Article  Google Scholar 

  18. Bortolin R, Patel V, Munday I, Taylor NJ, Carty AJ (1985) J Chem Soc, Chem Commun 456;

    Google Scholar 

  19. Howie RA, McQuillan GP, Thompson DW, Lock GA (1986) J Organoment Chem 303: 213;

    Article  CAS  Google Scholar 

  20. Gallucci JC, Gautheron B, Gugelchuk M, Meinier P, Paquette LA (1987) Organometallics 6: 15;

    Article  CAS  Google Scholar 

  21. Erker G, Nolte R, Aul R, Wilker S, Krüger C, Noe R (1991) J Am Chem Soc 113: 7594;

    Article  CAS  Google Scholar 

  22. Wochner F, Zsolnai L, Huttner G, Brintzinger H-H (1985) J Organomet Chem 288: 69;

    Article  CAS  Google Scholar 

  23. Collins S, Kuntz BA, Taylor NJ, Ward DG (1988) J Organomet Chem 342: 21;

    Article  CAS  Google Scholar 

  24. Saldarriaga-Molina CH, Clearfield A, Bernai I (1974) J Organomet Chem 80: 79; 6–7, 9–18, 21: [6]

    Article  CAS  Google Scholar 

  25. Hunter WE, Hracir DC, Vann Bynum, Penttila RA, Atwood JL (1983) Organometallics 2: 750;

    Article  CAS  Google Scholar 

  26. Jeffery J, Lappert MF, Luong-Thi NT, Webb M., Atwood JL (1981) J Chem Soc Dalton Trans 1593;

    Google Scholar 

  27. Atwood JL, Barker GK, Holton J, Hunter WE, Lappert MF, Pearce R (1977) J Am Chem Soc 99: 6645;

    Article  CAS  Google Scholar 

  28. Piccolrovazzi N, Pino P, Consiglio G, Sironi A, Moret M (1990) Organometallics 9: 3098;

    Article  CAS  Google Scholar 

  29. Schock LE, Brock CP, Marks TJ (1987) Organometallics 6: 232;

    Article  CAS  Google Scholar 

  30. Lappert MF, Martin TR, Atwood JL, Hunter WE (1980) J Chem Soc Chem Comm 476;

    Google Scholar 

  31. see [6];

    Google Scholar 

  32. Hunter We, Atwood JL, Fachinetti G, Floriani C (1981) J Organomet Chem 204: 67;

    Article  Google Scholar 

  33. Jones SB, Petersen JL (1985) Organometallics 4: 966

    Article  CAS  Google Scholar 

  34. Nugent WA, Thorn DL, Harlow RL (1987) J Am Chem Soc 109: 2788

    Article  CAS  Google Scholar 

  35. Erker G, Zwettler R, Krüger C, Noe R, Werner S (1990) J Am Chem Soc 112: 9620;

    Article  CAS  Google Scholar 

  36. Hyla-Kryspin I, Gleiter R, Krüger C, Zwettler R, Erker G (1990) Organometallics 9: 517;

    Article  CAS  Google Scholar 

  37. Erker G, Zwettler R, Krüger C, Hyla-Kryspin I, Gleiter R (1990) Organometallics 9: 524

    Article  CAS  Google Scholar 

  38. Pino P, Wei J, Rotzinger B, Arizzi S, Cioni P (1988) In: Quirk RP (ed) Transition Metal Catalysed Polymerisations Ziegler-Natta and Metathesis Polymerisations, Cambridge University Press, Cambridge New York New Rochelle Melbourne Sydney, p 1;

    Google Scholar 

  39. Pino P, Cioni P, Wei J (1987) J Am Chem Soc 109: 6189;

    Article  CAS  Google Scholar 

  40. Consiglio G, Pino P (1982) Top Curr Chem 105: 77;

    Article  CAS  Google Scholar 

  41. Hoffmann R, Lauher JW (1976) J Am Chem Soc 98: 1729

    Article  Google Scholar 

  42. For an overview see literature cited in [10]

    Google Scholar 

  43. Cavallo L, Guerra G, Vacatello M, Corradini P (1991) Macromolecules 24: 1784;

    Article  CAS  Google Scholar 

  44. Corradini P, Venditto V, Guerra G (1990) Polymer 31: 530;

    Article  Google Scholar 

  45. Corradini P, Guerra G, Vacatello M, Oliva L, Cavallo L (1989) Polym Commun 30: 17;

    Google Scholar 

  46. Corradini P, Guerra G, Vacatello M, Villani V (1988) Gazz Chim Ital 118: 173;

    CAS  Google Scholar 

  47. Kaminsky W, Ahlers A, Möller-Lindenhof N (1989) Angew Chem Int Engl 28: 1216;

    Article  Google Scholar 

  48. Erker G, Nolte R, Tsay Y-H, Krüger C (1989) Angew Chem Int Engl 28: 628

    Article  Google Scholar 

  49. Wilke G (1988) Angew Chem Int Engl 27: 185

    Article  Google Scholar 

  50. Angermund K, in [19]

    Google Scholar 

  51. Hanuschik A (1992) Untersuchungen zur Konformation und Dynamik von stereoregulären Oligo- und Polyvinylverbindungen mit Methoden des computergestützten Moleküldesigns (CAMD). Thesis, Heinrich-Heine-Universität Düsseldorf. For additional information please contact the authors.

    Google Scholar 

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Authors and Affiliations

  1. Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45466, Mülheim an der Ruhr, Germany

    Klaus Angermund, Andreas Hanuschik & Matthias Nolte

Authors
  1. Klaus Angermund
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  2. Andreas Hanuschik
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  3. Matthias Nolte
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Editor information

Editors and Affiliations

  1. Max-Planck-Institut für Kohlenforschung, D-45470, Kaiser-Wilhelm-Platz 1, Mülheim, Germany

    Gerhard Fink

  2. Institut für Makromolekulare Chemie, Albert-Ludwigs-Universität Freiburg, Hermann-Staudinger-Haus, D-79104, Stefan-Meier-Straße 31, Freiburg, Germany

    Rolf Mülhaupt

  3. Universität Konstanz, D-78434, Konstanz, Germany

    Hans H. Brintzinger

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© 1995 Springer-Verlag Berlin Heidelberg

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Angermund, K., Hanuschik, A., Nolte, M. (1995). Forcefield Calculations on Zirconocene Compounds. In: Fink, G., Mülhaupt, R., Brintzinger, H.H. (eds) Ziegler Catalysts. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-79136-9_14

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  • DOI: https://doi.org/10.1007/978-3-642-79136-9_14

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-642-79138-3

  • Online ISBN: 978-3-642-79136-9

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