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  3. Volume 14, Number 4, 2020
  4. Antioxidant Potential of Novel Designed Phenolic Derivatives: Computational Insights

Antioxidant Potential of Novel Designed Phenolic Derivatives: Computational Insights

JCCT.
2020;
Volume 14, Number 4
: pp. 448 - 454
https://doi.org/10.23939/chcht14.04.448
Authors:
  1. Dinesh Pandithavidana
  2. Kushani Hewage
1
Department of Chemistry, Faculty of Science, University of Kelaniya
2
Department of Chemistry, Faculty of Science, University of Kelaniya

Density functional theory calculations were applied for designed phenolic antioxidant derivatives. The reaction enthalpies related to various mechanisms of primary antioxidant action were deliberated in detail. How antioxidant activity of designed phenolic compounds has been perturbed by electron donor and withdrawing substituents present at ortho, meta and para positions, allylic conjugation and the dimerization effect were computed.

density functional theory
phenolic antioxidants
HAT mechanism
SET–PT mechanism
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