Stability and Reactivity of Tocopherols: Theoretical Study
In the search for the tocopherols structure-reactivity relationship, our calculations showed that the GAP, which is the difference between the energy values of the frontier orbitals, decreases during the passage gas/aqueous medium for the isoforms α, β and γ. But it increases for isoform δ. This mea...
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MDPI AG
2023-11-01
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| Series: | Chemistry Proceedings |
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| author | Nasséra Benbrahim Kawther Zeddour-Brahim Zahia Zizi Zohra Bengharez |
| author_facet | Nasséra Benbrahim Kawther Zeddour-Brahim Zahia Zizi Zohra Bengharez |
| author_sort | Nasséra Benbrahim |
| collection | DOAJ |
| description | In the search for the tocopherols structure-reactivity relationship, our calculations showed that the GAP, which is the difference between the energy values of the frontier orbitals, decreases during the passage gas/aqueous medium for the isoforms α, β and γ. But it increases for isoform δ. This means that the latter is less reactive and less soft than the others in aqueous medium. On the other hand, the chemical descriptors calculations revealed that the transfer of electrons takes place in the direction α < β < γ < δ in the gas state and aqueous medium. |
| format | Article |
| id | doaj-art-b7974a30c41247368aefacd7ac3c68af |
| institution | DOAJ |
| issn | 2673-4583 |
| language | English |
| publishDate | 2023-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Chemistry Proceedings |
| spelling | doaj-art-b7974a30c41247368aefacd7ac3c68af2025-08-20T02:56:06ZengMDPI AGChemistry Proceedings2673-45832023-11-011412010.3390/ecsoc-27-16043Stability and Reactivity of Tocopherols: Theoretical StudyNasséra Benbrahim0Kawther Zeddour-Brahim1Zahia Zizi2Zohra Bengharez3Laboratory of Advanced Materials and Physicochemistry for Environment and Health, Djillali Liabes University, Sidi Bel Abbes 22000, AlgeriaFaculty of Exact Sciences, Djillali Liabes University, Sidi Bel Abbes 22000, AlgeriaLaboratory of Advanced Materials and Physicochemistry for Environment and Health, Djillali Liabes University, Sidi Bel Abbes 22000, AlgeriaLaboratory of Advanced Materials and Physicochemistry for Environment and Health, Djillali Liabes University, Sidi Bel Abbes 22000, AlgeriaIn the search for the tocopherols structure-reactivity relationship, our calculations showed that the GAP, which is the difference between the energy values of the frontier orbitals, decreases during the passage gas/aqueous medium for the isoforms α, β and γ. But it increases for isoform δ. This means that the latter is less reactive and less soft than the others in aqueous medium. On the other hand, the chemical descriptors calculations revealed that the transfer of electrons takes place in the direction α < β < γ < δ in the gas state and aqueous medium.https://www.mdpi.com/2673-4583/14/1/20calculationsDFTtocopherolsreactivitystability |
| spellingShingle | Nasséra Benbrahim Kawther Zeddour-Brahim Zahia Zizi Zohra Bengharez Stability and Reactivity of Tocopherols: Theoretical Study Chemistry Proceedings calculations DFT tocopherols reactivity stability |
| title | Stability and Reactivity of Tocopherols: Theoretical Study |
| title_full | Stability and Reactivity of Tocopherols: Theoretical Study |
| title_fullStr | Stability and Reactivity of Tocopherols: Theoretical Study |
| title_full_unstemmed | Stability and Reactivity of Tocopherols: Theoretical Study |
| title_short | Stability and Reactivity of Tocopherols: Theoretical Study |
| title_sort | stability and reactivity of tocopherols theoretical study |
| topic | calculations DFT tocopherols reactivity stability |
| url | https://www.mdpi.com/2673-4583/14/1/20 |
| work_keys_str_mv | AT nasserabenbrahim stabilityandreactivityoftocopherolstheoreticalstudy AT kawtherzeddourbrahim stabilityandreactivityoftocopherolstheoreticalstudy AT zahiazizi stabilityandreactivityoftocopherolstheoreticalstudy AT zohrabengharez stabilityandreactivityoftocopherolstheoreticalstudy |