Vibrational spectroscopic study of 2-fluorophenol and 2,3,5,6-tetrafluorohydroquinone

Attila Kovács, Vladislav Izvekov, Gábor Keresztury, Claus J. Nielsen, Peter Klæboe

Research output: Contribution to journalArticle

16 Citations (Scopus)

Abstract

The vibrational properties of two fluorophenol derivatives, 2-fluorophenol (1) and 2,3,5,6-tetrafluorohydroquinone (2), have been studied by FT-IR and FT-Raman spectroscopy. The spectra revealed the existence of two conformers for both compounds. A quantum chemical study of the title compounds was carried out at the B3LYP/6-311++G** level of theory. The computed harmonic force fields were scaled utilizing previously developed scale factors resulting in good agreement with experiment and facilitating the assignment of the vibrational spectra and a distinction between the two conformers. The wavenumbers of identified OH torsional modes support a stronger intramolecular O-H⋯F hydrogen bonding in 1 than in 2.

Original languageEnglish
Pages (from-to)205-214
Number of pages10
JournalChemical Physics
Volume335
Issue number2-3
DOIs
Publication statusPublished - Jun 20 2007

    Fingerprint

Keywords

  • Conformation
  • DFT computations
  • FT-IR
  • FT-Raman
  • Scaled quantum mechanical method

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this