Spectroscopic features of caffeic acid: Theoretical study

• Main Author: Tošović Jelena
• Format: Article
• Language: English
• Published: University of Kragujevac, Faculty of Science 2017-01-01
• Series: Kragujevac Journal of Science
• Subjects: caffeic acid; vibrational spectra; NMR spectra; UV spectrum; DFT calculations
• Online Access: http://scindeks-clanci.ceon.rs/data/pdf/1450-9636/2017/1450-96361739099T.pdf

In order to investigate spectroscopic features of caffeic acid (CA), the IR, Raman, 13C-NMR, 1H-NMR, and UV spectra of this compound were simulated. For this purpose the B3LYP-D3/6-311+G(d,p) theoretical model was used in combination with CPCM solvation model. Very good agreement between all experimental and simulated spectra was achieved. This result indicates that B3LYP-D3 can be a method of choice in studies that refer to spectroscopic investigations. Spectroscopic features of CA are very similar to those of chlorogenic acid (5-O-caffeoylquinic acid) (MARKOVIĆ, TOŠOVIĆ and DIMITRIĆ MARKOVIĆ, 2016), pointing out the significance of caffeic moiety.