title: Combined Raman spectroscopic and theoretical investigation of fundamental vibrational bands of furfuryl alcohol (2-furanmethanol).
abstract: Furfuryl alcohol (FA) is a promising reactive precursor for new materials. FA reaction mechanisms, that is, self-reactions or cross reactions with other substances, can be studied by vibrational spectroscopy. We present a necessary prerequisite for such studies by a Raman spectroscopic and theoretical study of FA in weakly interacting environments. It is the first study of FA vibrational properties based on density functional theory (DFT/B3LYP), and a recently proposed hybrid approach to the calculation of fundamental frequencies, which also includes an anharmonic contribution. FA occupies five different conformational states, each with more than 5% probability, and two of these dominate at T = 298 K. Excluding one frequency, the remaining ones are predicted as a weighted average over the two dominant conformers to a best RMS error of 8 cm(-1) and are qualitatively assigned. The excluded CH stretching mode is underestimated by 65 cm(-1). This may be due to a combination of an insufficient level of theory and the neglect of Fermi interactions for properly describing this type of mode.
authors.affiliation: The Royal Veterinary and Agricultural University, Forest and Landscape, Rolighedsvej 23, DK-1958 Frederiksberg C, Denmark. sbar@kvl.dk
authors.forename: S
authors.initials: S
authors.lastname: Barsberg
authors.forename: R W
authors.initials: RW
authors.lastname: Berg
mesh_terms: D005663:Furans / Q000737:chemistry*; D008968:Molecular Conformation; D011789:Quantum Theory; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics; D014732:Vibration
chemical_list: D005663:Furans; C012986:furfuryl alcohol