Theoretical DFT interpretation of infrared spectra of biologically active arabinogalactan sulphated derivatives
| Autor: | Anastasia A. Pozdnyakova, Pavel V. Avramov, Aleksandr S. Kazachenko, Felix N. Tomilin, Natalia Yu. Vasilyeva, Yuriy N. Malyar, Svetlana A. Kuznetsova |
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| Rok vydání: | 2020 |
| Předmět: |
Infrared
Chemistry General Chemical Engineering Chemical modification Infrared spectroscopy 02 engineering and technology General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Biochemistry Industrial and Manufacturing Engineering Spectral line 0104 chemical sciences Arabinogalactan Materials Chemistry Physical chemistry Density functional theory 0210 nano-technology Spectroscopy Conformational isomerism |
| Zdroj: | Chemical Papers. 74:4103-4113 |
| ISSN: | 1336-9075 2585-7290 |
| DOI: | 10.1007/s11696-020-01220-3 |
| Popis: | Arabinogalactan (AG) and sulphated arabinogalactans which are products of chemical modification of arabinogalactan polysaccharide with anticoagulant properties were studied by experimental infrared (IR) spectroscopy combined with density functional theory simulations. Mutual analysis of experimental and theoretical IR frequencies indicates that the discrepancies between experiment and theory is caused by the influence of –OH groups, which led to the energy shift and broadening of the absorption IR bands. It was found that theoretical and experimental spectra correspond well within the 3000–4000 cm−1 spectral region. Addition of sulphur group in AG structure causes hydroxyl group to become accessible for further sulphation. The difference between experimental and theoretical IR frequencies of sulphated AG derivatives is greater than that of the parent arabinogalactan due to the increase in the number of possible isomers and conformers. |
| Databáze: | OpenAIRE |
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