Molecular geometry and vibrational analysis of 1-(2, 5-dimethyl-furan-3-yl)-ethanone by using density functional theory calculations

In this work, we obtained the vibrational spectra of 1-(2,5-dimethyl-furan-3-yl)-ethanone (1DF3E) by using Density functional theory (DFT) calculations. Normal coordinate analysis also carried out to the titled compound in order to support the vibrational spectra of (1DF3E). After that, the results obtained from these calculations are compared with the Experimental (FT-IR, FT-Raman) values. By using the scaling procedure, the observed wave numbers from FT-IR and FT-Raman are analyzed with the help of theoretically obtained vibrational spectra. The assignments of bands to various normal modes of the molecules were also carried out. (C) 2019 Elsevier Ltd. All rights reserved. Selection and peer-review under responsibility of the scientific committee of the 2nd International Conference on Applied Sciences and Technology (ICAST-2019): Materials Science.