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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

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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Prüfsumme: MD5:c42828a72a8d882b0afd72d9be54cc01

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

@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} }

A force field model for ansa-zirconocene complexes is constructed, which represents each C atom of the C<sub>5</sub>-ring ligands as being bonded directly to the metal center, rather than by way of the C<sub>5</sub>-ring centroids. This η<sup>5</sup>-model, which describes coordination geometries by mutual repulsions of the C<sub>5</sub>-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<sub>2</sub>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<sup>5</sup>-force field model. Brintzinger, Hans-Herbert eng 2013-07-24T13:52:19Z Brintzinger, Hans-Herbert Weeber, Armin Prosenc, Marc-Heinrich Prosenc, Marc-Heinrich Wieser, Ulrich Schaper, Frank 2013-07-24T13:52:19Z Weeber, Armin Journal of molecular structure ; 485-486 (1999). - S. 409-419 deposit-license 1999 Alternative force field models for ansa-zirconocene complexes : vibrational and structural studies on Me 2 Si-bridged and tert-butyl-substituted representatives Wieser, Ulrich Schaper, Frank

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