| Autor: |
D., Shilpa, K., Sadasivam |
| Předmět: |
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| Zdroj: |
Structural Chemistry; Dec2023, Vol. 34 Issue 6, p2315-2334, 20p |
| Abstrakt: |
Vanilla, a promising substance, is widely utilized in flavoring, cosmetics industries, and importantly in the field of medicine. Radical quenching ability relates to the free radical (FR) suppression by the chosen active biomolecules. The antioxidant capabilities of these extracts likely vanillic acid (VA), isovanillic acid (IVA), vanillin (VN), and isovanillin (IVN) are to be explored using DFT by Minnesota functional. Two O–H bond cleavage paved the way for double hydrogen atom transfer (dHAT) mechanism which is the significant parameter to explain the antioxidant capability. The ability of double charge donation or acceptance is governed by double sequential electron transfer followed by a proton transfer (dSETPT) mechanism. The trapping of free radicals is established through double sequential proton loss followed by an electron transfer (dSPLET) mechanism. The analyses such as frontier molecular orbitals (FMO) and quantitative MEP (QMEP) paved the way to identify the nucleophilic and electrophilic reactive sites. FMO along with density of states (DOS) spectrum investigations are utilized to evaluate band gap. The results reveal the potent antioxidant abilities of the investigated secondary metabolite. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
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