The Interhalogen Cations [Br2 F5 ]+ and [Br3 F8 ].

Sergei I IvlevAntti J KarttunenMagnus R BuchnerMatthias ConradFlorian Kraus

Published in: Angewandte Chemie (International ed. in English) (2018)

The synthesis and characterization of unique polyhalogen cations containing μ-bridging fluorine atoms are reported. The [Br2 F5 ]+ cation features a symmetric [F2 Br-μ-F-BrF2 ] bridge, whereas the [Br3 F8 ]+ contains asymmetric μ-F bridges. These fluoronium ions, obtained as [SbF6 ]- salts, were investigated using Raman and 19 F NMR spectroscopy, as well as single-crystal X-ray diffraction. Quantum chemical calculations were carried out for the gas-phase cations as well as for the solid-state compounds. Population analyses show the μ-F atoms to possess the most negative partial charge within the cations.

Keyphrases

ionic liquid
solid state
molecular dynamics
molecular dynamics simulations
magnetic resonance imaging
density functional theory
computed tomography
magnetic resonance
atomic force microscopy
electron microscopy
crystal structure
high speed