Some Particularities of the Reaction between Antioxidant Phenolic Acids and the Free Radical ABTS•+: a Comparative DFT Study for the Gas Phase and Ethanol
The detailed mechanism of the interaction of the radical cation ABTS•+ with a number of food acids (gallic, ferulic, caffeic, vanillic, cinnamic, syringic, p-coumaric) is revealed by means of the DFT calculations. It is shown that the interaction between the neutral molecules of the studied food aci...
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| Format: | Article |
| Language: | English |
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Academy of Sciences of Moldova, Institute of Chemistry
2021-07-01
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| Series: | Chemistry Journal of Moldova: General, Industrial and Ecological Chemistry |
| Subjects: | |
| Online Access: |
https://cjm.asm.md/sites/default/files/article_files/ChemJMold_10.19261cjm.2021.919-Gorinchoy.pdf
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| _version_ | 1811319014944669696 |
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| author | Mikhail Gorbachev Natalia Gorinchoy Iolanta Balan |
| author_facet | Mikhail Gorbachev Natalia Gorinchoy Iolanta Balan |
| author_sort | Mikhail Gorbachev |
| collection | DOAJ |
| description | The detailed mechanism of the interaction of the radical cation ABTS•+ with a number of food acids (gallic, ferulic, caffeic, vanillic, cinnamic, syringic, p-coumaric) is revealed by means of the DFT calculations. It is shown that the interaction between the neutral molecules of the studied food acids and ABTS•+ does not lead to any charge transfer from these molecules onto ABTS•+. The almost complete conversion of the ABTS radical cation into its diamagnetic derivative occurs due to the interaction of one of the sulphonic groups of ABTS•+ with the acid anions through the formation of the corresponding intermolecular hydrogen bond. |
| first_indexed | 2024-04-13T12:35:00Z |
| format | Article |
| id | doaj.art-f695e7ba44dd4daab2b1a4edc06c2a3c |
| institution | Directory Open Access Journal |
| issn | 1857-1727 2345-1688 |
| language | English |
| last_indexed | 2024-04-13T12:35:00Z |
| publishDate | 2021-07-01 |
| publisher | Academy of Sciences of Moldova, Institute of Chemistry |
| record_format | Article |
| series | Chemistry Journal of Moldova: General, Industrial and Ecological Chemistry |
| spelling | doaj.art-f695e7ba44dd4daab2b1a4edc06c2a3c2022-12-22T02:46:41ZengAcademy of Sciences of Moldova, Institute of ChemistryChemistry Journal of Moldova: General, Industrial and Ecological Chemistry1857-17272345-16882021-07-01171243010.19261/cjm.2021.919919Some Particularities of the Reaction between Antioxidant Phenolic Acids and the Free Radical ABTS•+: a Comparative DFT Study for the Gas Phase and EthanolMikhail Gorbachev0Natalia Gorinchoy1Iolanta Balan2 Institute of Chemistry, 3, Academiei str., Chisinau MD-2028, Republic of Moldova Institute of Chemistry, 3, Academiei str., Chisinau MD-2028, Republic of Moldova Institute of Chemistry, 3, Academiei str., Chisinau MD-2028, Republic of Moldova The detailed mechanism of the interaction of the radical cation ABTS•+ with a number of food acids (gallic, ferulic, caffeic, vanillic, cinnamic, syringic, p-coumaric) is revealed by means of the DFT calculations. It is shown that the interaction between the neutral molecules of the studied food acids and ABTS•+ does not lead to any charge transfer from these molecules onto ABTS•+. The almost complete conversion of the ABTS radical cation into its diamagnetic derivative occurs due to the interaction of one of the sulphonic groups of ABTS•+ with the acid anions through the formation of the corresponding intermolecular hydrogen bond. https://cjm.asm.md/sites/default/files/article_files/ChemJMold_10.19261cjm.2021.919-Gorinchoy.pdf antioxidant activityradical cation abts•+food acidcharge transfer complexdft calculation |
| spellingShingle | Mikhail Gorbachev Natalia Gorinchoy Iolanta Balan Some Particularities of the Reaction between Antioxidant Phenolic Acids and the Free Radical ABTS•+: a Comparative DFT Study for the Gas Phase and Ethanol Chemistry Journal of Moldova: General, Industrial and Ecological Chemistry antioxidant activity radical cation abts•+ food acid charge transfer complex dft calculation |
| title | Some Particularities of the Reaction between Antioxidant Phenolic Acids and the Free Radical ABTS•+: a Comparative DFT Study for the Gas Phase and Ethanol |
| title_full | Some Particularities of the Reaction between Antioxidant Phenolic Acids and the Free Radical ABTS•+: a Comparative DFT Study for the Gas Phase and Ethanol |
| title_fullStr | Some Particularities of the Reaction between Antioxidant Phenolic Acids and the Free Radical ABTS•+: a Comparative DFT Study for the Gas Phase and Ethanol |
| title_full_unstemmed | Some Particularities of the Reaction between Antioxidant Phenolic Acids and the Free Radical ABTS•+: a Comparative DFT Study for the Gas Phase and Ethanol |
| title_short | Some Particularities of the Reaction between Antioxidant Phenolic Acids and the Free Radical ABTS•+: a Comparative DFT Study for the Gas Phase and Ethanol |
| title_sort | some particularities of the reaction between antioxidant phenolic acids and the free radical abts• a comparative dft study for the gas phase and ethanol |
| topic | antioxidant activity radical cation abts•+ food acid charge transfer complex dft calculation |
| url |
https://cjm.asm.md/sites/default/files/article_files/ChemJMold_10.19261cjm.2021.919-Gorinchoy.pdf
|
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