Experimental and Computational Studies on the Electrochemical Behavior of Carvacrol and Menthol
In this study, the effects of solvent on the electrode potentials of menthol and carvacrol species were investigated experimentally and computationally and their antioxidant properties were compared in different solvents by calculating the half-wave potential E1/2 of species, Vand Dissociative Energ...
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| Format: | Article |
| Language: | English |
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Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR
2021-04-01
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| Series: | Iranian Journal of Chemistry & Chemical Engineering |
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| Online Access: | http://www.ijcce.ac.ir/article_37860_83558cd8a57d898cf1ebb98eef14466b.pdf |
| _version_ | 1818391255276584960 |
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| author | Zahra Javanshir Maryam Razavi Mehr Mohammad Hossein Fekri |
| author_facet | Zahra Javanshir Maryam Razavi Mehr Mohammad Hossein Fekri |
| author_sort | Zahra Javanshir |
| collection | DOAJ |
| description | In this study, the effects of solvent on the electrode potentials of menthol and carvacrol species were investigated experimentally and computationally and their antioxidant properties were compared in different solvents by calculating the half-wave potential E1/2 of species, Vand Dissociative Energy (BDE), Ionization Energy (IE), and Electron Affinity (EA). Electrochemical behavior of menthol and carvacrol species in four solvents (MeOH, EtOH, DMSO, and Heptane) were studied using cyclovoltametric technique in a glass electrode as a working electrode and the calculations for obtaining the electrode potential were performed using DFT functional including B3LYP with 6-311+G(d,p)basis set and PCM and IEFPCM models for calculation of solvent energy. Finally, the results were compared and confirmed by experimental methods. Where in the compound carvacrol represent more properties antioxidant than menthol due to lower values E1/2 in gas and solution phases. Also, the lower BDE in the gas phase is 80.19 kcal/mol compared with menthol (98.91 kcal/mol). Moreover, compound carvacrol has the IE value of 1.12 eV smaller than menthol and has the EA value of 0.35 eV higher than menthol. Calculations show that the model had no effect on computational results. Also, according to the results, the antioxidant properties of carvacrol in non-polar solvents were higher due to the smaller amount of E1/2. |
| first_indexed | 2024-12-14T05:10:37Z |
| format | Article |
| id | doaj.art-c02320900c9049cebd5de35f25ba5949 |
| institution | Directory Open Access Journal |
| issn | 1021-9986 1021-9986 |
| language | English |
| last_indexed | 2024-12-14T05:10:37Z |
| publishDate | 2021-04-01 |
| publisher | Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR |
| record_format | Article |
| series | Iranian Journal of Chemistry & Chemical Engineering |
| spelling | doaj.art-c02320900c9049cebd5de35f25ba59492022-12-21T23:15:58ZengIranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECRIranian Journal of Chemistry & Chemical Engineering1021-99861021-99862021-04-0140248749910.30492/ijcce.2020.3786037860Experimental and Computational Studies on the Electrochemical Behavior of Carvacrol and MentholZahra Javanshir0Maryam Razavi Mehr1Mohammad Hossein Fekri2Department of Chemistry, Faculty of Science, Ahar Branch, Islamic Azad University, Ahar, I.R. IRANDepartment of Chemistry, Ayatollah Borujerdi University, Borujerd, I.R. IRANDepartment of Chemistry, Ayatollah Borujerdi University, Borujerd, I.R. IRANIn this study, the effects of solvent on the electrode potentials of menthol and carvacrol species were investigated experimentally and computationally and their antioxidant properties were compared in different solvents by calculating the half-wave potential E1/2 of species, Vand Dissociative Energy (BDE), Ionization Energy (IE), and Electron Affinity (EA). Electrochemical behavior of menthol and carvacrol species in four solvents (MeOH, EtOH, DMSO, and Heptane) were studied using cyclovoltametric technique in a glass electrode as a working electrode and the calculations for obtaining the electrode potential were performed using DFT functional including B3LYP with 6-311+G(d,p)basis set and PCM and IEFPCM models for calculation of solvent energy. Finally, the results were compared and confirmed by experimental methods. Where in the compound carvacrol represent more properties antioxidant than menthol due to lower values E1/2 in gas and solution phases. Also, the lower BDE in the gas phase is 80.19 kcal/mol compared with menthol (98.91 kcal/mol). Moreover, compound carvacrol has the IE value of 1.12 eV smaller than menthol and has the EA value of 0.35 eV higher than menthol. Calculations show that the model had no effect on computational results. Also, according to the results, the antioxidant properties of carvacrol in non-polar solvents were higher due to the smaller amount of E1/2.http://www.ijcce.ac.ir/article_37860_83558cd8a57d898cf1ebb98eef14466b.pdfmentholcarvacrolsolvent effectantioxidant activityelectrode potentials |
| spellingShingle | Zahra Javanshir Maryam Razavi Mehr Mohammad Hossein Fekri Experimental and Computational Studies on the Electrochemical Behavior of Carvacrol and Menthol Iranian Journal of Chemistry & Chemical Engineering menthol carvacrol solvent effect antioxidant activity electrode potentials |
| title | Experimental and Computational Studies on the Electrochemical Behavior of Carvacrol and Menthol |
| title_full | Experimental and Computational Studies on the Electrochemical Behavior of Carvacrol and Menthol |
| title_fullStr | Experimental and Computational Studies on the Electrochemical Behavior of Carvacrol and Menthol |
| title_full_unstemmed | Experimental and Computational Studies on the Electrochemical Behavior of Carvacrol and Menthol |
| title_short | Experimental and Computational Studies on the Electrochemical Behavior of Carvacrol and Menthol |
| title_sort | experimental and computational studies on the electrochemical behavior of carvacrol and menthol |
| topic | menthol carvacrol solvent effect antioxidant activity electrode potentials |
| url | http://www.ijcce.ac.ir/article_37860_83558cd8a57d898cf1ebb98eef14466b.pdf |
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