Open AccessPereskia aculeata vibrational model by Raman characterization and DFT method
Author(s) -
Q. D. Martins,
Natali Felix Arinos,
Cristian Aguirre,
Jorge Brito de Faria
Publication year - 2021
Language(s) - English
Resource type - Journals
ISSN - 2411-2933
DOI - 10.31686/ijier.vol9.iss1.2918
Subject(s) - raman spectroscopy , density functional theory , kaempferol , chemistry , molecular vibration , analytical chemistry (journal) , quercetin , molecule , computational chemistry , organic chemistry , physics , optics , antioxidant
Raman scattering was used to obtain vibrational modes in a Pereskia aculeata sample. The obtained spectrum was compared with quercetin's theoretical spectra, kaempferol, isorhamnetin, rutinose, caffeic, and tartaric acid, generated from the density functional theory (DFT) method, which used structures of the known composition present in the sample. Among the main compounds, phenolic acids and flavonoids are mentioned. Vibrational signatures, designated as CO and CH group modes, are abundant and bands in the region between 800 and 1800 cm-1. This showed that the theoretical and experimental results had good correspondence between the flavonoids. Statistical observations of correlation and principal component analysis (PCA) were used, which helped in the process of correlation between sample and data obtained. Theoretical spectra have been corrected by a single scale factor of 0.961, and vibrational contributions by the molecular group were via VEDA software.