Raman spectra of thermally excited Brazil nut oil and experimental and theoretical correlation of oleic acid
DOI:
https://doi.org/10.31349/RevMexFis.71.010502Keywords:
Raman spectroscopy; density functional theory; Brazil nuts oil; thermal analysisAbstract
In this study, Raman spectra of Brazil nut oil were collected through a frying process at temperatures ranging from 50 °C to 250 °C, and of oleic acid at room temperature to compare their respective vibrational bands. The theoretical and scaled Raman frequencies of the oleic acid structure were obtained with the Density Functional Theory, employed using the basis set of the 6-311G+(d,p) Gaussian type orbital and the B3LYP functional. Experimental results reveal subtle changes in the spectra of Brazil nut oil from 210 °C onwards, characterized mainly by a decrease in the Raman signal and broadening of certain bands, such as those observed at 1746 cm-1, 2726 cmcm-1 and 3012 cmcm-1. At temperatures around 230 °C to 250 °C, Brazil nut oil undergoes advanced thermal degradation. The linear fit data demonstrate a linear relationship between the Raman signal and temperature increase, with R2 values of 0.999 and 0.977, for some bands. The Density Functional Theory method proved to be useful in predicting oleic acid spectra and vibrational signatures were assigned with the help of the VEDA program. This work highlights the potential of Raman spectroscopy to detect changes in Brazil nut oil during frying.
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