Synthesis and characterization of the pyridine—bromine trifluoride (1/1) complex, [py∙BrF3]
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
2018-11-01
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Language
en
Pages
8
17-24
17-24
Series
Journal of Fluorine Chemistry, Volume 215
Abstract
The pyridine—bromine trifluoride (1/1) complex was synthesized and characterized. It crystallizes in the monoclinic space group C2/c with a = 6.9044(9), b = 14.769(2), c = 6.9665(9) Å, β = 111.686(9)°, V = 660.12(16) Å3, Z = 4 at 100 K. The crystal structure consists of isolated non-planar molecules linked via C–H⋯F hydrogen bonds. The obtained results were confirmed by quantum chemical calculations, vibrational and NMR spectroscopy. Calculations of an isolated molecule in the gas phase showed that a planar conformation of the molecule with intramolecular C–H⋯F hydrogen bonds is stable.Description
Keywords
Bromine, Complex, Crystal structure, DFT, fluoride, Pyridine
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Citation
Ivlev, S I, Buchner, M R, Karttunen, A J & Kraus, F 2018, ' Synthesis and characterization of the pyridine—bromine trifluoride (1/1) complex, [py∙BrF 3 ] ', Journal of Fluorine Chemistry, vol. 215, pp. 17-24 . https://doi.org/10.1016/j.jfluchem.2018.08.009