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Multiple bonding in four-coordinated titanium(IV) compounds.

J A Dobado1, J M Molina, R Uggla

  • 1Grupo de Modelización y Diseño Molecular, Instituto de Biotecnología, Universidad de Granada, Spain.

Inorganic Chemistry
|March 10, 2001
PubMed
Summary
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Hypovalent titanium alkoxides exhibit linear Ti-O-C angles due to polarized triple bonds. In contrast, germanium derivatives show bent Ge-O-C angles with single bonds, revealing distinct bonding natures.

Area of Science:

  • Inorganic Chemistry
  • Computational Chemistry
  • Quantum Chemistry

Background:

  • Hypovalent main group elements can exhibit unusual bonding and geometries.
  • Titanium alkoxides are important in catalysis and materials science.
  • Understanding bonding in early transition metal compounds is crucial.

Purpose of the Study:

  • To theoretically investigate the bonding in hypovalent titanium alkoxide model compounds.
  • To compare the electronic structure and bonding of titanium alkoxides with germanium derivatives.
  • To elucidate the factors governing the Ti-O-C and Ge-O-C bond angles.

Main Methods:

  • Ab initio calculations using MP2/6-311G* and B3LYP/6-311G* methods.
  • Natural Bond Order (NBO) analysis.

Related Experiment Videos

  • Atoms in Molecules (AIM) theory.
  • Electron Localization Function (ELF) analysis.

    • Main Results:

    • Hypovalent titanium alkoxides display linear Ti-O-C angles, attributed to a polarized triple Ti-O bond.
    • Eighteen-electron germanium derivatives show bent Ge-O-C angles, consistent with polarized single Ge-O bonds.
    • Computational analyses confirm the distinct bonding characteristics between Ti-O and Ge-O bonds.

    Conclusions:

    • The linear Ti-O-C angle in hypovalent titanium alkoxides is a consequence of strong, polarized triple bonding.
    • The bent Ge-O-C angle in germanium derivatives arises from weaker, polarized single bond character.
    • This study highlights the diverse bonding modes in hypovalent compounds of early transition metals and main group elements.