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Alternative force field models for ansa-zirconocene complexes : vibrational and structural studies on Me 2 Si-bridged and tert-butyl-substituted representatives

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Brintzinger_238703.pdf
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1999

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Prosenc, Marc-Heinrich
Schaper, Frank
Weeber, Armin
Wieser, Ulrich

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Journal of Molecular Structure. 1999, 485-486, pp. 409-419. ISSN 0022-2860. eISSN 1872-8014. Available under: doi: 10.1016/S0022-2860(99)00184-2

Zusammenfassung

A force field model for ansa-zirconocene complexes is constructed, which represents each C atom of the C5-ring ligands as being bonded directly to the metal center, rather than by way of the C5-ring centroids. This η5-model, which describes coordination geometries by mutual repulsions of the C5-ring and halide ligands, has no adjustable equilibrium or force-constant parameters for any of the angles at the Zr center. Nevertheless, vibrational frequencies and structural parameters are reproduced for a series of simple and Me2Si-bridged zirconocene dihalide complexes with an accuracy comparable to that of the more complex centroid model. Strong steric distortions, revealed by crystal structure determinations in a series of tert-butyl-substituted ansa-zirconocene dibromide and diiodide complexes, are likewise reproduced with remarkable accuracy by the η5-force field model.

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540 Chemie

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Zirconocene complexes, ansa-metallocenes, molecular-mechanics models, force field parameters, molecular vibrations, crystal structures

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ISO 690BRINTZINGER, Hans-Herbert, Marc-Heinrich PROSENC, Frank SCHAPER, Armin WEEBER, Ulrich WIESER, 1999. Alternative force field models for ansa-zirconocene complexes : vibrational and structural studies on Me 2 Si-bridged and tert-butyl-substituted representatives. In: Journal of Molecular Structure. 1999, 485-486, pp. 409-419. ISSN 0022-2860. eISSN 1872-8014. Available under: doi: 10.1016/S0022-2860(99)00184-2
BibTex
@article{Brintzinger1999Alter-23870,
  year={1999},
  doi={10.1016/S0022-2860(99)00184-2},
  title={Alternative force field models for ansa-zirconocene complexes : vibrational and structural studies on Me 2 Si-bridged and tert-butyl-substituted representatives},
  volume={485-486},
  issn={0022-2860},
  journal={Journal of Molecular Structure},
  pages={409--419},
  author={Brintzinger, Hans-Herbert and Prosenc, Marc-Heinrich and Schaper, Frank and Weeber, Armin and Wieser, Ulrich}
}
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    <dcterms:abstract xml:lang="eng">A force field model for ansa-zirconocene complexes is constructed, which represents each C atom of the C&lt;sub&gt;5&lt;/sub&gt;-ring ligands as being bonded directly to the metal center, rather than by way of the C&lt;sub&gt;5&lt;/sub&gt;-ring centroids. This η&lt;sup&gt;5&lt;/sup&gt;-model, which describes coordination geometries by mutual repulsions of the C&lt;sub&gt;5&lt;/sub&gt;-ring and halide ligands, has no adjustable equilibrium or force-constant parameters for any of the angles at the Zr center. Nevertheless, vibrational frequencies and structural parameters are reproduced for a series of simple and Me&lt;sub&gt;2&lt;/sub&gt;Si-bridged zirconocene dihalide complexes with an accuracy comparable to that of the more complex centroid model. Strong steric distortions, revealed by crystal structure determinations in a series of tert-butyl-substituted ansa-zirconocene dibromide and diiodide complexes, are likewise reproduced with remarkable accuracy by the η&lt;sup&gt;5&lt;/sup&gt;-force field model.</dcterms:abstract>
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