A combined Raman spectroscopic and theoretical investigation of fundamental vibrational bands of furfuryl alcohol (2-furanmethanol)

S. Barsberg, Rolf W. Berg

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Abstract

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.
Original languageEnglish
JournalJournal of Physical Chemistry A
Volume110
Issue number6
Pages (from-to)9500-9504
ISSN1089-5639
DOIs
Publication statusPublished - 2006

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