Pentagonal Planar AX5 Species: Synthesis and Characterization of the Iodine (III) Pentafluoride Dianion, IF5

Abstract

The new IF5(2-) dianion, which is5 species, was prepared as its N(CH3)4(+) salt from N(CH3)4IF4 and N(CH3)4F in CH3CN solution. Its structure was established by infrared and Raman spectroscopy, ab initio calculations and a comparison to isoelectronic XeF5(-). Furthermore, vibrational spectroscopy and x-ray powder diffraction data show that the previously reported composition 'Cs3IF6', is actually a mixture of Cs2IF5 and CsF. Ab initio calculations also show that the most probable geometries for IF6(3-) are vibrationally unstable and undergo spontaneous F(-) ion loss with formation of either pentagonal planar IF5(2-) or square planar IF4(-). The synthesis and some properties of the new N(CH3)4IF4 salt and a revised normal coordinate analysis of XeF5(-) are also presented.

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Document Details

Document Type
Technical Report
Publication Date
Jan 13, 1998
Accession Number
ADA397985

Entities

People

  • David A. Dixon
  • Greg W. Drake
  • Jerry A. Boatz
  • Karl O. Christe
  • William W. Wilson

Organizations

  • Air Force Research Laboratory

Tags

Communities of Interest

  • Air Platforms

DTIC Thesaurus Topics

  • Air Force
  • Air Force Research Laboratories
  • Chemistry
  • Computational Science
  • Crystal Structure
  • Diffraction
  • Distortion
  • First Principles Calculations
  • Frequency
  • Geometry
  • Infrared Spectra
  • Materials
  • Military Research
  • Raman Spectra
  • Spectra
  • Spectroscopy
  • Vibrational Spectra

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  • Quantum Chemistry