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

Journal Article · Sun Jul 15 04:00:00 EDT 2018 · Journal of Applied Spectroscopy

DOI:https://doi.org/10.1007/S10812-018-0682-9· OSTI ID:22809963

Sertbakan, T. R. ^[1]; Güllüoğlu, M. T. ^[2]; Yurdakul, Ş. ^[3]; Güvenir, A. ^[1]

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1. Ahi Evran University, Faculty of Art and Science, Department of Physics (Turkey)
2. Harran University (Turkey)
3. Gazi University, Faculty of Science, Department of Physics (Turkey)

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.

• OSTI ID: 22809963
• Journal Information: Journal of Applied Spectroscopy, Journal Name: Journal of Applied Spectroscopy Journal Issue: 3 Vol. 85; ISSN 0021-9037
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
CALCULATION METHODS
FOURIER TRANSFORMATION
INFRARED SPECTRA
MOLECULAR STRUCTURE
MOLECULES
POTASSIUM BROMIDES
RAMAN SPECTRA
RAMAN SPECTROSCOPY