| Autor: |
Priyanka Chauhan, Gururaj Kudur Jayaprakash, Isha Soni, Mamta Sharma, Juan Pablo Mojica-Sànchez, Shashanka Rajendrachari, Praveen Naik |
| Jazyk: |
angličtina |
| Rok vydání: |
2023 |
| Předmět: |
|
| Zdroj: |
Computation, Vol 11, Iss 5, p 88 (2023) |
| Druh dokumentu: |
article |
| ISSN: |
2079-3197 |
| DOI: |
10.3390/computation11050088 |
| Popis: |
In the current work, globally based on Koopmans’ approximation, local electron transport characteristics of dihydroxybenzenes have been examined using the density functional theory for understanding their antioxidant activity. Our experimental and theoretical studies show that hydroquinone has better antioxidant activities when compared to resorcinol and catechol. To identify the antioxidant sites for each dihydroxybenzene molecule, an average analytical Fukui analysis was used. The typical Fukui analytical results demonstrate that dihydroxybenzene oxygen atoms serve as antioxidant sites. The experimental and theoretical results are in good agreement with each other; therefore, our results are reliable. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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