A computational investigation on the structure, global parameters and antioxidant capacity of a polyphenol, Gallic acid
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- 作者：Vijisha K. Rajan ; K. Muraleedharan ; kmuralika@gmail.com" class="auth_mail" title="E-mail the corresponding author
- 关键词：GA ; Gallic acid ; DFT ; density functional theory ; NBO ; Natural Bond Orbital ; ESP ; electrostatic potential ; SDF ; standard data file ; GJF ; Gaussian Job File ; HOMO ; Highest Occupied Molecular Orbital ; LUMO ; Lowest Unoccupied Molecular Orbital ; AIP ; Adiabatic Ionization Potential ; ETE ; Electron Transfer Enthalpy ; BDE ; bond dissociation energy ; HAT ; hydrogen atom transfer ; SET ; single electron transfer ; SET-PT ; single-electron transfer followed by proton transfer ; PDE ; proton dissociation energy ; SPLE
- 刊名：Food Chemistry
- 出版年：2017
- 出版时间：1 April 2017
- 年：2017
- 卷：220
- 期：Complete
- 页码：93-99
- 全文大小：690 K
文摘
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A computational DFT-B3LYP structural analysis of Gallic acid has been performed.
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The frontier molecular orbital analysis shows that the Gallic acid is relatively stable.
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NBO analysis of Gallic acid shows that the aromatic system is delocalized.
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The results reveal that the stable radical for scavenging free radicals is formed at O3-atom.
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The study revealed that Gallic acid is a good antioxidant with low BDE, ΔHacidity and ΔGacidity values.