Journal
FOOD CHEMISTRY
Volume 262, Issue -, Pages 184-190Publisher
ELSEVIER SCI LTD
DOI: 10.1016/j.foodchem.2018.04.074
Keywords
Peonidin; Radical scavenger; BDE; Global descriptors; pKa values
Funding
- UGC
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A theoretical evaluation of the antioxidant property of a natural food colorant Peonidin has been performed. The most suitable mechanism for explaining the radical scavenging capacity of Peonidin is the Hydrogen Atom Transfer and the most active site for radical formation is position 3 and is confirmed through Mulliken charge analysis, pKa value evaluation, Bond Dissociation Energy values, and Natural Bond Orbital analysis. Position 3 and 5 in Peonidin exists in blood as deprotonated as their pKa values are lower than the pH of blood. Peonidin is highly reactive than Quercetin and less stable than flavan-3-ols due to the small band gap. Global descriptor analysis shows that PN prefers to accept electrons than to donate. The effect of number of -OH groups and the nature of substituents are well explained through this work.
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