FT-IR spectrum of grape seed oil and quantum models of fatty acids triglycerides

K. V. Berezin; E. M. Antonova; I. T. Shagautdinova; M. L. Chernavina; K. N. Dvoretskiy; O. N. Grechukhina; L. M. Vasilyeva; A. V. Rybakov; A. M. Likhter

doi:10.1117/12.2316488

26 April 2018 FT-IR spectrum of grape seed oil and quantum models of fatty acids triglycerides

K. V. Berezin, E. M. Antonova, I. T. Shagautdinova, M. L. Chernavina, K. N. Dvoretskiy, O. N. Grechukhina, L. M. Vasilyeva, A. V. Rybakov, A. M. Likhter

Author Affiliations +

Proceedings Volume 10716, Saratov Fall Meeting 2017: Optical Technologies in Biophysics and Medicine XIX; 1071625 (2018) https://doi.org/10.1117/12.2316488
Event: Saratov Fall Meeting 2017, 2017, Saratov, Russian Federation

Abstract

FT-IR spectra of grape seed oil and glycerol were registered in the 650-4000 cm-1 range. Molecular models of glycerol and some fatty acids that compose the oil under study – linoleic, oleic, palmitic and stearic acids – as well as their triglycerides were developed within B3LYP/6-31G(d) density functional model. A vibrating FT-IR spectrum of grape seed oil was modeled on the basis of calculated values of vibrating wave numbers and IR intensities of the fatty acids triglycerides and with regard to their percentage. Triglyceride spectral bands that were formed by glycerol linkage vibrations were revealed. It was identified that triglycerol linkage has a small impact on the structure of fatty acids and, consequently, on vibrating wave numbers. The conducted molecular modeling became a basis for theoretical interpretation on 10 experimentally observed absorption bands in FT-IR spectrum of grape seed oil.

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K. V. Berezin, E. M. Antonova, I. T. Shagautdinova, M. L. Chernavina, K. N. Dvoretskiy, O. N. Grechukhina, L. M. Vasilyeva, A. V. Rybakov, and A. M. Likhter "FT-IR spectrum of grape seed oil and quantum models of fatty acids triglycerides", Proc. SPIE 10716, Saratov Fall Meeting 2017: Optical Technologies in Biophysics and Medicine XIX, 1071625 (26 April 2018); https://doi.org/10.1117/12.2316488

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