FT-IR and Raman Spectroscopy and Computation of 5-Methylfurfural

ERDOĞDU Y., Sertbakan T. R., Gulluoglu M. T., Yurdakul Ş., Guvenir A.

JOURNAL OF APPLIED SPECTROSCOPY, vol.85, no.3, pp.517-525, 2018 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 85 Issue: 3
  • Publication Date: 2018
  • Doi Number: 10.1007/s10812-018-0682-9
  • Journal Name: JOURNAL OF APPLIED SPECTROSCOPY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.517-525
  • Keywords: 5-methylfurfural, DFT/B3LYP, MP2, FT-IR and FT-Raman spectra, DENSITY-FUNCTIONAL THERMOCHEMISTRY, VIBRATIONAL-SPECTRA, MOLECULAR-STRUCTURE, BIOMASS, DEHYDRATION, FREQUENCIES, BIOFUELS, EXCHANGE, FURAN, ACID
  • Gazi University Affiliated: Yes

Abstract

5-Methylfurfural (5MF) was studied by vibrational (IR and Raman) spectroscopy and computational methods (DFT/B3LYP&MP2). FT-IR and FT-Raman spectra in KBr (at room temperature) were collected. The Gaussian 09 and Spartan 08 programs were used for conformational analysis and calculations of molecular structure, torsional barrier, and vibrational spectral data for the 5MF molecule. The obtained results were used in the analysis of experimental vibrational spectra of 5MF molecule.