Furfuryl alc. (FA) is a promising reactive precursor for new materials. FA reaction mechanisms, i.e., self-reactions or cross reactions with other substances, can be studied by vibrational spectroscopy. The authors present a necessary prerequisite for such studies by a Raman spectroscopic and theor. study of FA in weakly interacting environments. It is the first study of FA vibrational properties based on d. functional theory (DFT/B3LYP), and a recently proposed hybrid approach to the calcn. of fundamental frequencies, which also includes an anharmonic contribution. FA occupies five different conformational states, each with >5% probability, and two of these dominate at T = 298 K. Excluding one frequency, the remaining ones are predicted as a weighted av. over the two dominant conformers to a best root-mean-square error of 8 cm-1 and are qual. 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.
Barsberg, S., & Berg, R. W. (2006). A combined Raman spectroscopic and theoretical investigation of fundamental vibrational bands of furfuryl alcohol (2-furanmethanol). Journal of Physical Chemistry A, 110(6), 9500-9504. https://doi.org/10.1021/jp061642c