Investigation of vibrational spectra of 5-methylfurfural molecules by experimental and theoretical

In this study, the experimental and theoretical results on the molecular structures of 5-Methylfurfural (5-MFl) are presented. The FT-IR and FT-Raman spectra of TFMPF have been recorded together for between 4000–400 cm-1 and 3500–0 cm-1 regions, respectively. The molecular geometry and vibrational wavenumbers of the molecule have been also calculated in their ground states by using B3LYP and MP2 functional with 6-311G(d,p) basis set used in calculations. All calculations were performed with Gaussian09 software. The calculated HOMO and LUMO energies show that the charge transfers ocur with in the molecule. DFT using the 5-Metilfurfural molecule electron potential surfaces of the model molecule shapes, sizes, and electrostatic potential values with a three-dimensional map of the surface of the izoelectron molecule density were drawn to the potential (MESP). FT–IR, FT-Raman and NMR spectra of TFMPF molecule are presented for the first time.