Structural-dynamic models of a number of triglycerides of carboxylic acids to describe the vibrational spectra of cotton oil
Kirill V. Berezin,1, Vladimir V. Nechaev,2, Konstantin N. Dvoretsky,3, Ekaterina M. Antonova,4, Elmira T. Shagautdinova,4, Elena V. Grabarchuk,4, Anatoly M. Likhter,4. 1 Saratov State University, Saratov, Russia, 2 Yuri Gagarin State Technical University Of Saratov,Saratov, Russia 3 Saratov State Medical University,Saratov, Russia 4 Astrakhan State University, ,Astrakhan, Russia
Abstract
The vibrational IR spectrum in the region (900-4000 cm-1) and the Raman spectrum in the region (600-1900 cm-1) of cold-pressed cotton oil were recorded. Structural-dynamic models of triglycerides of linoleic, oleic, palmitic and stearic carboxylic acids, taking into account conformational mobility, as well as gossypol molecules, were calculated using the DFT / B3LYP / 6-31G (d) method. Theoretical IR and Raman spectra of cottonseed oil have been constructed and, on their basis, a detailed interpretation of the experimental spectra has been given. The use of vibrational spectroscopy for the percentage determination of gossypol content in cotton oil is discussed.
Speaker
Kirill V. Berezin
Saratov State University
Russia
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