Synthesis, NMR and Vibrational Spectroscopic Characterization, and Computational Study of the cis-IO2F32- Anion (Preprint)

Abstract

The N(CH3)4+ salt of the cis-IO2F3(exp 2-) anion was synthesized from [N(CH3)4][IO2F2] and excess [N(CH3)4][F] in CH3CN solvent. The [N(CH3)4]2[IO2F3] salt was characterized by Raman, infrared, and 19F solid-state MAS NMR spectroscopy. Geometry optimization and calculation of the vibrational frequencies at the DFT level of theory corroborated the experimental finding that the IO2F32- anion exists as a single isomer with a cis-dioxo and mer-trifluoro arrangement. The fluorine atom in IO2F3(exp 2-) that is trans to one of the oxygen atoms is very weakly bound with a calculated bond length of 228.1 pm. The IO2F32- anion is only the second example of an AEO2F3 species after XeO2F3-.

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Document Details

Document Type
Technical Report
Publication Date
Nov 19, 2007
Accession Number
ADA482983

Entities

People

  • Jerry A. Boatz
  • Jonathan P. Mack
  • Michael Gerken

Organizations

  • Air Force Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Air Force
  • Air Force Research Laboratories
  • Chemical Compounds
  • Chemistry
  • Density Functional Theory
  • Fluorine
  • Frequency
  • Geometry
  • Infrared Spectra
  • Isomers
  • Low Temperature
  • Materials
  • Military Research
  • Organic Chemistry
  • Raman Spectra
  • Spectra
  • Spectroscopy

Fields of Study

  • Chemistry

Readers

  • Organic Chemistry
  • Quantum Chemistry