Spectroscopic features of caffeic acid: Theoretical study
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 experim...
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| Format: | Article |
| Language: | English |
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University of Kragujevac, Faculty of Science
2017-01-01
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| Series: | Kragujevac Journal of Science |
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| Online Access: | http://scindeks-clanci.ceon.rs/data/pdf/1450-9636/2017/1450-96361739099T.pdf |
| Summary: | 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. |
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| ISSN: | 1450-9636 2466-5509 |