Thermodynamic study of vitamin B6 antioxidant potential
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- 作者：Peter &Scaron ; korňaa ; Já ; n Rimarčí ; kb ; Peter Poliaka ; Vladimí ; r Luke&scaron ; a ; Erik Kleina ; erik.klein@stuba.sk" class="auth_mail" title="E-mail the corresponding author
- 关键词：Vitamin B6 ; DFT ; Reaction enthalpy ; Oxidation ; Solvent effect
- 刊名：Computational and Theoretical Chemistry
- 出版年：2016
- 出版时间：1 February 2016
- 年：2016
- 卷：1077
- 期：Complete
- 页码：32-38
- 全文大小：410 K
文摘
- •
Antioxidant potential attributed to aromatic O
H group in vitamin B6 is studied.- •
Thermodynamics of homolytic and heterolytic O
H bond cleavage is examined.- •
B3LYP, M05-2X and M06-2X functionals with two solvation models are employed.
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Results are confronted with data available for phenol, α-tocopherol and flavonoids.
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Vitamin B6 may show weaker antioxidant effect than typical phenolic antioxidants.