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Trifluoromethyl Hypobromite, CF(3)OBr.

Rolf Minkwitz1, Raimund Bröchler, Andreas Kornath

  • 1Physikalische Chemie, Fachbereich Chemie, Universität Dortmund, 44221 Dortmund, Germany.

Inorganic Chemistry
|May 7, 1997
PubMed
Summary

Researchers synthesized and isolated trifluoromethoxy hypobromite (CF(3)OBr) using a novel reaction. Its structure and properties were confirmed through spectroscopic analysis and computational methods, revealing an eclipsed conformation.

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Area of Science:

  • Inorganic Chemistry
  • Physical Chemistry
  • Computational Chemistry

Background:

  • Hypobromite compounds are reactive and challenging to isolate.
  • Understanding the properties of halogenated compounds is crucial for various chemical applications.

Purpose of the Study:

  • To report the synthesis and isolation of trifluoromethoxy hypobromite (CF(3)OBr).
  • To characterize the structure and properties of CF(3)OBr.
  • To investigate the photolytic decomposition of CF(3)OBr.

Main Methods:

  • Addition-elimination reaction between CF(3)OCl and Me(4)N(+)Br(3)(-).
  • Characterization using NMR, IR, Raman spectroscopy, and mass spectrometry.
  • Matrix isolation and ab initio calculations for structural and energetic analysis.

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Main Results:

  • Successful synthesis and isolation of CF(3)OBr.
  • Characterization of the solid adduct [2CF(3)OBr.Me(4)N(+)BrF(2)(-)] and pure CF(3)OBr.
  • Ab initio calculations predicted an eclipsed conformation with a 3.4 kcal/mol rotational barrier.
  • Investigation of photolytic decomposition pathways.

Conclusions:

  • CF(3)OBr can be synthesized and isolated under specific conditions.
  • Spectroscopic and computational data provide insights into its molecular structure and stability.
  • The study contributes to the understanding of halogenated hypobromite chemistry and reactivity.