Type of Publication: | Journal article |
URI (citable link): | http://nbn-resolving.de/urn:nbn:de:bsz:352-238703 |
Author: | Brintzinger, Hans-Herbert; Prosenc, Marc-Heinrich; Schaper, Frank; Weeber, Armin; Wieser, Ulrich |
Year of publication: | 1999 |
Published in: | Journal of Molecular Structure ; 485-486 (1999). - pp. 409-419. - ISSN 0022-2860. - eISSN 1872-8014 |
DOI (citable link): | https://dx.doi.org/10.1016/S0022-2860(99)00184-2 |
Summary: |
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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Subject (DDC): | 540 Chemistry |
Keywords: | Zirconocene complexes, ansa-metallocenes, molecular-mechanics models, force field parameters, molecular vibrations, crystal structures |
Link to License: | Terms of use |
BRINTZINGER, 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. 485-486, pp. 409-419. ISSN 0022-2860. eISSN 1872-8014. Available under: doi: 10.1016/S0022-2860(99)00184-2
@article{Brintzinger1999Alter-23870, title={Alternative force field models for ansa-zirconocene complexes : vibrational and structural studies on Me 2 Si-bridged and tert-butyl-substituted representatives}, year={1999}, doi={10.1016/S0022-2860(99)00184-2}, 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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