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29 April 2022 Quantum mechanical model and vibrational spectra of cottonseed oil
K. V. Berezin, K. N. Dvoretsky, E. M. Antonova, E. T. Shagautdinova, E. V. Grabarchuk, A. M. Likhter, M. Yu. Puchkov, E. G. Loktionova
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Proceedings Volume 12193, Laser Physics, Photonic Technologies, and Molecular Modeling; 121930T (2022) https://doi.org/10.1117/12.2626008
Event: XXV Annual Conference Saratov Fall Meeting 2021; and IX Symposium on Optics and Biophotonics, 2021, Saratov, Russian Federation
Abstract
Vibrational IR spectrum in the area (900-4000 cm-1) and Raman spectrum in the area (600-1900 cm-1) of cold-pressed cottonseed oil were recorded. Structural and dynamic models of fatty acids, including linoleic, oleic, palmitic, stearic acids and their triglycerides as well as gossypol molecules, were calculated using the DFT/B3LYP/6-31G(d) method. Theoretical IR and Raman spectra of cottonseed oil are constructed and the experimental spectra are interpreted in detail. The application of vibrational spectroscopy for percentage determination of gossypol content in cottonseed oil is discussed.
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K. V. Berezin, K. N. Dvoretsky, E. M. Antonova, E. T. Shagautdinova, E. V. Grabarchuk, A. M. Likhter, M. Yu. Puchkov, and E. G. Loktionova "Quantum mechanical model and vibrational spectra of cottonseed oil", Proc. SPIE 12193, Laser Physics, Photonic Technologies, and Molecular Modeling, 121930T (29 April 2022); https://doi.org/10.1117/12.2626008
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KEYWORDS
Raman spectroscopy
Molecules
Infrared spectroscopy
Modeling
Spectroscopy
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