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Related Experiment Videos

The CeO(2)(+) Cation: Gas-Phase Reactivity and Electronic Structure.

Christoph Heinemann1, Hans H. Cornehl, Detlef Schröder

  • 1Institut für Organische Chemie der Technischen Universität Berlin, Strasse des 17. Juni 135, D-10623 Berlin, Germany, and Max-Planck-Institut für Physik komplexer Systeme, Bayreuther Strasse 40, Haus 16, D-01187 Dresden, Germany.

Inorganic Chemistry
|April 24, 1996
PubMed
Summary

Gas-phase cerium dioxide cations (CeO(2)(+)) activate C-H bonds in alkanes and both C-H bonds and oxygen transfer in alkenes/aromatics. Computational studies reveal CeO(2)(+) has a linear structure with a resonating pi bond.

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Area of Science:

  • Inorganic Chemistry
  • Physical Chemistry
  • Computational Chemistry

Background:

  • Cerium dioxide cations (CeO(2)(+)) are relevant in catalysis and materials science.
  • Understanding their reactivity with hydrocarbons is crucial for designing new chemical processes.

Purpose of the Study:

  • To investigate the gas-phase reactivity of "bare" CeO(2)(+) ions with various hydrocarbons.
  • To elucidate the structural and electronic properties of CeO(2)(+) and its neutral counterpart.
  • To explore the influence of oxo ligands on the reactivity of CeO(n)(+) species.

Main Methods:

  • Preparation of "bare" CeO(2)(+) ions via gas-phase oxidation.
  • Reactivity studies using Fourier-transform ion cyclotron resonance mass spectrometry (FT-ICR-MS).

Related Experiment Videos

  • Theoretical calculations including quasirelativistic density-functional theory (DFT) and ab initio pseudopotential methods.

    • Main Results:

    • CeO(2)(+) exclusively activates C-H bonds in linear and branched alkanes.
    • Reactions with alkenes and aromatic compounds involve both oxygen-atom transfer and C-H bond activation.
    • No C-C bond activation was observed.
    • Theoretical calculations predicted a (2)Sigma(u)(+) ground state for CeO(2)(+), characterized as a linear cerium dioxide with a resonating pi bond.

    Conclusions:

    • The reactivity of CeO(2)(+) is selective, differentiating between alkanes and unsaturated hydrocarbons.
    • The electronic structure of CeO(2)(+) influences its chemical behavior.
    • Oxo ligands significantly modulate the reactivity of cationic cerium oxide species.