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Has AuF7 been made?

Sebastian Riedel1, Martin Kaupp

  • 1Institut für Anorganische Chemie, Universität Würzburg, Am Hubland, 97074 Würzburg, Germany.

Inorganic Chemistry
|January 31, 2006
PubMed
Summary
This summary is machine-generated.

Quantum chemical calculations challenge the existence of gold(VII) fluoride (AuF7). Computational results suggest AuF7 is unstable, contradicting previous experimental claims and reinforcing gold(V) as the highest confirmed oxidation state.

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Area of Science:

  • Inorganic Chemistry
  • Computational Chemistry
  • Quantum Chemistry

Background:

  • The existence of high oxidation state gold fluorides, specifically gold(VII) fluoride (AuF7), has been previously claimed.
  • Understanding the stability and properties of these compounds is crucial for advancing inorganic chemistry and exploring novel materials.

Purpose of the Study:

  • To computationally evaluate the stability and properties of gold fluorides in oxidation states +V through +VII.
  • To verify the previously reported experimental evidence for AuF7.

Main Methods:

  • High-level quantum chemical calculations were performed.
  • Methods included Density Functional Theory (DFT) at BP86, B3LYP, and BHLYP levels, as well as Møller-Plesset perturbation theory (MP2) and Coupled Cluster methods (CCSD, CCSD(T)).

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Main Results:

  • Calculations indicate that the elimination of molecular fluorine (F2) from AuF7 is a strongly exothermic process with a low activation barrier.
  • A reported experimental vibrational frequency for AuF7 could not be reproduced computationally.
  • AuF6 exhibits extremely large electron affinity but limited stability.

Conclusions:

  • The computational findings strongly suggest that the previously reported observation of AuF7 was likely erroneous due to its inherent instability.
  • Gold(V) is confirmed as the highest well-established oxidation state for gold in fluoride complexes based on these calculations.