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Nonclassical titanocene silyl hydrides.

Stanislav K Ignatov1, Nicholas H Rees, Ben R Tyrrell

  • 1University of Nizhnii Novgorod, 23, Gagarin Avenue, Nizhnii Novgorod 603600, Russia.

Chemistry (Weinheim an Der Bergstrasse, Germany)
|September 17, 2004
PubMed
Summary

Titanocene silyl hydride complexes exhibit unique Ti-H-Si-Cl hypervalent interactions, confirmed by spectroscopy and DFT. These interactions, or silane sigma complexes, depend on silicon substituents, with no classical complexes observed.

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Area of Science:

  • Organometallic Chemistry
  • Main Group Chemistry
  • Computational Chemistry

Background:

  • Titanocene complexes are versatile organometallic compounds.
  • Silyl hydrides are important precursors and reagents in synthesis.
  • Understanding bonding in transition metal silyl hydrides is crucial.

Purpose of the Study:

  • To synthesize and characterize novel titanocene silyl hydride complexes.
  • To investigate the nature of bonding and interactions within these complexes.
  • To explore the influence of substituents on silicon on complex structure and reactivity.

Main Methods:

  • Synthesis of titanocene silyl hydride complexes via HSiR3 addition.
  • Characterization using NMR and IR spectroscopy, X-ray diffraction.

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  • Theoretical investigation using Density Functional Theory (DFT) calculations.

    • Main Results:

    • Preparation and structural elucidation of titanocene silyl hydride complexes.
    • Evidence for nonclassical Ti-H-Si-Cl interligand hypervalent interactions.
    • Observation of silicon-hydride coupling constants (J(Si,H)) indicating direct Si-H bonds.
    • Formation of silane sigma complexes in the absence of electron-withdrawing groups on silicon.
    • Decreasing hypervalent interaction strength with increasing chloro groups on silicon.

    Conclusions:

    • Titanocene silyl hydrides exist as either silane sigma complexes or compounds with interligand hypervalent interactions.
    • The nature of the R groups on silicon dictates the bonding mode.
    • Classical titanocene phosphane silyl hydride complexes without Si-H interaction were not observed.