A. Kovács, V. Izvekov, G. Keresztury
Jun 20, 2007
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16
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Journal
Chemical Physics
Abstract
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 .