Spectroscopic features of caffeic acid: Theoretical study
| Autor: | Tošović Jelena |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2017 |
| Předmět: | |
| Zdroj: | Kragujevac Journal of Science, Vol 2017, Iss 39, Pp 99-108 (2017) |
| Druh dokumentu: | article |
| ISSN: | 1450-9636 2466-5509 |
| DOI: | 10.5937/KgJSci1739099T |
| Popis: | 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. |
| Databáze: | Directory of Open Access Journals |
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