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, cilt.85, sa.3, ss.517-525, 2018 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 85 Sayı: 3
  • Basım Tarihi: 2018
  • Doi Numarası: 10.1007/s10812-018-0682-9
  • Dergi Adı: JOURNAL OF APPLIED SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.517-525
  • Anahtar Kelimeler: 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 Üniversitesi Adresli: Evet

Özet

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.