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Forcefield Calculations on Zirconocene Compounds

  • Klaus Angermund
  • Andreas Hanuschik
  • Matthias Nolte

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.

Keywords

Force Field Torsion Angle Organometallic Compound Valence Angle Rotation Barrier 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag Berlin Heidelberg 1995

Authors and Affiliations

  • Klaus Angermund
    • 1
  • Andreas Hanuschik
    • 1
  • Matthias Nolte
    • 1
  1. 1.Max-Planck-Institut für KohlenforschungMülheim an der RuhrGermany

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