Synthesis and characterization of the pyridine—bromine trifluoride (1/1) complex, [py∙BrF3]

Sergei I. Ivlev, Magnus R. Buchner, Antti J. Karttunen, Florian Kraus*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

2 Citations (Scopus)
126 Downloads (Pure)

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.

Original languageEnglish
Pages (from-to)17-24
Number of pages8
JournalJournal of Fluorine Chemistry
Volume215
DOIs
Publication statusPublished - 1 Nov 2018
MoE publication typeA1 Journal article-refereed

Keywords

  • Bromine
  • Complex
  • Crystal structure
  • DFT
  • fluoride
  • Pyridine

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