Abstract
In this work, the Raman spectra of furan, furfuryl alcohol (FA), furfural, hydroxymethylfurfural (HMF), and levulinic acid were obtained in the 500 to 4000 cm -1 spectral region at room temperature. Vibrational wavenumbers were calculated for these compounds with the B3LYP method using the 6-31 + G(2df,p) basis set. The experimentally determined C=C and C-C wavenumbers for furan and furan derivatives were in good agreement with the calculated wavenumbers without scaling factor, while the calculated C=O and C-H wavenumbers at ∼1660 and 3000 cm -1, respectively, showed larger deviations from the measured ones. The Raman spectra for furan and furan derivatives showed intense C=C bands, whereas the levulinic acid spectrum showed intense C-H vibrations with broad doublet C=O bands. We also found that an empirical method based on the chemical structure similarities is able to predict the HMF Raman spectrum from the combined furfural and FA spectra.
Original language | English (US) |
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Pages (from-to) | 2069-2076 |
Number of pages | 8 |
Journal | Journal of Raman Spectroscopy |
Volume | 42 |
Issue number | 12 |
DOIs | |
State | Published - Dec 1 2011 |
Keywords
- combination and prediction spectrum method
- furan
- furan derivatives
- levulinic acid
- Raman spectra
ASJC Scopus subject areas
- Spectroscopy
- Materials Science(all)