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

摘要

The N(CH3)4(+) salt of the cis-IO2F3(2-) anion was synthesized from (NCH3)(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 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 very weakly bound with a calculated bond length of 228.1 pm. The IO2F3(2-) anion is only the second example of an AEO2F3 species after XeO2F39(-).