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...
| Main Author: | |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
University of Kragujevac, Faculty of Science
2017-01-01
|
| Series: | Kragujevac Journal of Science |
| Subjects: | |
| Online Access: | http://scindeks-clanci.ceon.rs/data/pdf/1450-9636/2017/1450-96361739099T.pdf |
| _version_ | 1817987474682544128 |
|---|---|
| author | Tošović Jelena |
| author_facet | Tošović Jelena |
| author_sort | Tošović Jelena |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-04-14T00:22:53Z |
| format | Article |
| id | doaj.art-72ff158b3cea449dafb2e2530b39006a |
| institution | Directory Open Access Journal |
| issn | 1450-9636 2466-5509 |
| language | English |
| last_indexed | 2024-04-14T00:22:53Z |
| publishDate | 2017-01-01 |
| publisher | University of Kragujevac, Faculty of Science |
| record_format | Article |
| series | Kragujevac Journal of Science |
| spelling | doaj.art-72ff158b3cea449dafb2e2530b39006a2022-12-22T02:22:54ZengUniversity of Kragujevac, Faculty of ScienceKragujevac Journal of Science1450-96362466-55092017-01-012017399910810.5937/KgJSci1739099T1450-96361739099TSpectroscopic features of caffeic acid: Theoretical studyTošović Jelena0University of Kragujevac, Faculty of Science - Institute of Chemistry, Kragujevac, SerbiaIn 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.http://scindeks-clanci.ceon.rs/data/pdf/1450-9636/2017/1450-96361739099T.pdfcaffeic acidvibrational spectraNMR spectraUV spectrumDFT calculations |
| spellingShingle | Tošović Jelena Spectroscopic features of caffeic acid: Theoretical study Kragujevac Journal of Science caffeic acid vibrational spectra NMR spectra UV spectrum DFT calculations |
| title | Spectroscopic features of caffeic acid: Theoretical study |
| title_full | Spectroscopic features of caffeic acid: Theoretical study |
| title_fullStr | Spectroscopic features of caffeic acid: Theoretical study |
| title_full_unstemmed | Spectroscopic features of caffeic acid: Theoretical study |
| title_short | Spectroscopic features of caffeic acid: Theoretical study |
| title_sort | spectroscopic features of caffeic acid theoretical study |
| topic | caffeic acid vibrational spectra NMR spectra UV spectrum DFT calculations |
| url | http://scindeks-clanci.ceon.rs/data/pdf/1450-9636/2017/1450-96361739099T.pdf |
| work_keys_str_mv | AT tosovicjelena spectroscopicfeaturesofcaffeicacidtheoreticalstudy |