Pereskia aculeata vibrational model by Raman characterization and DFT method


  • Quesle Martins Universidade Federal de Rondônia
  • Natali Felix Arinos Universidade Federal de Mato Grosso
  • Cristian Aguirre Universidade Federal de Mato Grosso
  • Jorge Brito de Faria Universidade Federal de Mato Grosso



Raman spectrum, DFT method, Ora-Pro-Nóbis, phenolic, flavonoids


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.


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Author Biographies

Quesle Martins, Universidade Federal de Rondônia

Departamento de Física

Natali Felix Arinos, Universidade Federal de Mato Grosso

 Instituto de Física

Cristian Aguirre, Universidade Federal de Mato Grosso

Instituto de Física

Jorge Brito de Faria, Universidade Federal de Mato Grosso

Instituto de Física


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DOI: 10.31686/ijier.vol9.iss1.2918

How to Cite

Martins, Q., Felix Arinos, N., Aguirre, C., & Brito de Faria, J. (2021). Pereskia aculeata vibrational model by Raman characterization and DFT method. International Journal for Innovation Education and Research, 9(1), 485–505.
Received 2020-12-23
Accepted 2021-01-05
Published 2021-01-01