Synthesis, NMR and vibrational spectroscopic characterization, and computational study of the cis-IO2F3 2- anion

Johnathan P Mack; Jerry A Boatz; Michael Gerken

doi:10.1021/ic702258x

Synthesis, NMR and vibrational spectroscopic characterization, and computational study of the cis-IO2F3 2- anion

Inorg Chem. 2008 Apr 21;47(8):3243-7. doi: 10.1021/ic702258x. Epub 2008 Mar 15.

Authors

Johnathan P Mack¹, Jerry A Boatz, Michael Gerken

Affiliation

¹ Department of Chemistry and Biochemistry, The University of Lethbridge, Lethbridge, Alberta, Canada.

PMID: 18345603
DOI: 10.1021/ic702258x

Abstract

The N(CH3)4(+) salt of the cis-IO2F3(2-) anion was synthesized from [N(CH 3)4][IO2F2] and excess [N(CH3)4][F] in CH3CN solvent. The [N(CH3)4] 2[IO2F3] salt was characterized by Raman, infrared, and (19)F 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 IO2F3(2-) anion exists as a single isomer with a cis-dioxo and mer-trifluoro arrangement. The fluorine atom in IO2F3(2-) that is trans to one of the oxygen atoms is weakly bound with a calculated bond length of 228.1 pm. The IO2F3(2-) anion is only the second example of an AEO 2F 3 species after XeO2F3(-).