[(μ3-F)(BrF5)3]− – An Unprecedented Molecular Fluoridobromate(V) Anion in Cs[Br3F16]
Loading...
Access rights
openAccess
publishedVersion
URL
Journal Title
Journal ISSN
Volume Title
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
This publication is imported from Aalto University research portal.
View publication in the Research portal (opens in new window)
View/Open full text file from the Research portal (opens in new window)
Other link related to publication (opens in new window)
View publication in the Research portal (opens in new window)
View/Open full text file from the Research portal (opens in new window)
Other link related to publication (opens in new window)
Date
2023-09-01
Major/Subject
Mcode
Degree programme
Language
en
Pages
Series
Chemistry: A European Journal, Volume 29, issue 49
Abstract
The reaction of Cs[BrF6] with BrF5 gave the compound Cs[Br3F16] with the unprecedented propeller-shaped, C3-symmetric [(μ3-F)(BrF5)3]− anion. All other currently known fluoridobromates(V) contain only octahedral [BrF6]− anions, which, unlike the related [IF6]− anions, never exhibited stereochemical activity of the lone pair on the Br atoms. Despite the same coordination number of six for the Br atom in the [BrF6]− and [(μ3-F)(BrF5)3]− anions, the longer μ3-F−Br bonds provide additional space, allowing the lone pairs on the Br atoms to become stereochemically active. Cs[Br3F16] was characterized by single-crystal X-ray diffraction, Raman spectroscopy, and quantum-chemical calculations for both the solid-state compound and the isolated anion at 0 K. Intrinsic bond orbital calculations show that the μ3-F−Br bond is essentially ionic in nature and also underpin the stereochemical activity of the lone pairs of the Br(V) atoms.Description
Funding Information: M. M. thanks Dr. Matthias Conrad for helpful discussions. We thank Dr. Sergei I. Ivlev for his excellent X‐ray facilities. We thank Solvay for the kind donations of fluorine. We thank the Deutsche Forschungsgemeinschaft, CRC 1487, for funding. A. J. K. thanks CSC, the Finnish IT Center for Science for computational resources. Open Access funding enabled and organized by Projekt DEAL. Publisher Copyright: © 2023 The Authors. Chemistry - A European Journal published by Wiley-VCH GmbH.
Keywords
bromine pentafluoride, crystal structure, fluorine, interhalogen compounds, quantum-chemical calculation
Other note
Citation
Möbs, M, Graubner, T, Karttunen, A J & Kraus, F 2023, ' [(μ 3 -F)(BrF 5 ) 3 ] − – An Unprecedented Molecular Fluoridobromate(V) Anion in Cs[Br 3 F 16 ] ', Chemistry: A European Journal, vol. 29, no. 49, e202301876 . https://doi.org/10.1002/chem.202301876