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

Add time:08/19/2019    Source:sciencedirect.com

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.

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