Effects of an interannular bridge on spectral and electronic properties of bis(cyclopentadienyl)- and bis(indenyl)zirconium(IV) complexes

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2002
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Wieser, Ulrich
Schaper, Frank
Mäkelä, Nora I.
Knuuttila, Hilkka R.
Leskelä, Markku
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Organometallics. 2002, 21(3), pp. 541-545. ISSN 0276-7333. eISSN 1520-6041. Available under: doi: 10.1021/om010770z
Zusammenfassung

Interconnection of the indenyl ligands of bis(indenyl)zirconium dichloride complexes by a 1,1'-positioned Me2Si or (CH2)2 bridge causes pronounced bathochromic shifts of the longest wavelength UV/vis absorption bands by ca. 50 nm, while much smaller shifts are caused by a Me2Si bridge in otherwise analogous bis(cyclopentadienyl) complexes. Extended Hückel MO calculations show that overlap between the empty 4d orbitals of the ZrCl22+ fragment and the highest filled π orbitals of the indenyl anions is decreased when a Me2Si bridge forces the indenyl ligands into a lateral orientation. Consequences of this orbital mismatch, e.g. on electron densities at the Zr center, are discussed.

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ISO 690WIESER, Ulrich, Frank SCHAPER, Hans-Herbert BRINTZINGER, Nora I. MÄKELÄ, Hilkka R. KNUUTTILA, Markku LESKELÄ, 2002. Effects of an interannular bridge on spectral and electronic properties of bis(cyclopentadienyl)- and bis(indenyl)zirconium(IV) complexes. In: Organometallics. 2002, 21(3), pp. 541-545. ISSN 0276-7333. eISSN 1520-6041. Available under: doi: 10.1021/om010770z
BibTex
@article{Wieser2002Effec-23730,
  year={2002},
  doi={10.1021/om010770z},
  title={Effects of an interannular bridge on spectral and electronic properties of bis(cyclopentadienyl)- and bis(indenyl)zirconium(IV) complexes},
  number={3},
  volume={21},
  issn={0276-7333},
  journal={Organometallics},
  pages={541--545},
  author={Wieser, Ulrich and Schaper, Frank and Brintzinger, Hans-Herbert and Mäkelä, Nora I. and Knuuttila, Hilkka R. and Leskelä, Markku}
}
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    <dcterms:abstract xml:lang="eng">Interconnection of the indenyl ligands of bis(indenyl)zirconium dichloride complexes by a 1,1'-positioned Me&lt;sub&gt;2&lt;/sub&gt;Si or (CH&lt;sub&gt;2&lt;/sub&gt;)&lt;sub&gt;2&lt;/sub&gt; bridge causes pronounced bathochromic shifts of the longest wavelength UV/vis absorption bands by ca. 50 nm, while much smaller shifts are caused by a Me&lt;sub&gt;2&lt;/sub&gt;Si bridge in otherwise analogous bis(cyclopentadienyl) complexes. Extended Hückel MO calculations show that overlap between the empty 4d orbitals of the ZrCl&lt;sub&gt;2&lt;/sub&gt;&lt;sup&gt;2+&lt;/sup&gt; fragment and the highest filled π orbitals of the indenyl anions is decreased when a Me&lt;sub&gt;2&lt;/sub&gt;Si bridge forces the indenyl ligands into a lateral orientation. Consequences of this orbital mismatch, e.g. on electron densities at the Zr center, are discussed.</dcterms:abstract>
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