• Karttunen, Antti J.
• Graubner, Tim
• Kraus, Florian
• Möbs, Martin
• Eklund, Kim

Abstract

We thank the precision mechanics workshop of our department for making the photoreactor and Solvay for the kind donation of fluorine. Furthermore, we would like to thank Dr. Magnus Buchner and the co-workers of our NMR service department for performing the NMR experiments. We thank Drs. Sergei Ivlev and Matthias Conrad for helpful discussions. A.J.K. and K.E. thank CSC – the Finnish IT Center for Science for computational resources. Open Access funding enabled and organized by Projekt DEAL. ; BrF5 can be prepared by treating BrF3 with fluorine under UV light in the region of 300 to 400 nm at room temperature. It was analyzed by UV-Vis, NMR, IR and Raman spectroscopy. Its crystal structure was redetermined by X-ray diffraction, and its space group was corrected to Pnma. Quantum-chemical calculations were performed for the band assignment of the vibrational spectra. A monoclinic polymorph of BrF5 was quantum chemically predicted and then observed as its low-temperature modification in space group P21/c by single crystal X-ray diffraction. BrF5 reacts with the alkali metal fluorides AF (A=K, Rb) to form alkali metal hexafluoridobromates(V), A[BrF6] the crystal structures of which have been determined. Both compounds crystallize in the K[AsF6] structure type (R (Formula presented.), no. 148, hR24). For the species [BrF6]+, BrF5, [BrF6]−, and [IF6]−, the chemical bonds and lone pairs on the heavy atoms were investigated by means of intrinsic bond orbital analysis. ; Peer reviewed

Topics

• compound
• single crystal X-ray diffraction
• single crystal
• experiment
• Nuclear Magnetic Resonance spectroscopy
• Raman spectroscopy
• space group
• Alkali metal