Journal
ACTA CHIMICA SLOVACA
Volume 9, Issue 2, Pages 114-123Publisher
DE GRUYTER POLAND SP ZOO
DOI: 10.1515/acs-2016-0020
Keywords
hydrogen atom transfer; sequential proton-loss electron-transfer; deprotonation; bond dissociation enthalpy; proton affinity
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Funding
- Slovak Research and Development Agency [APVV-15-0053]
- Slovak Grant Agency (VEGA) [1/0594/16, 1/0307/14]
- European region development funds, ERDF [26230120002]
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The DFT study of primary antioxidant action of gallic acid and its carboxylic anion is presented in the gas-phase, benzene and water. Corresponding reaction enthalpies for three possible mechanisms was calculated using B3LYP/6-311++G** method. Bond dissociation enthalpy (BDE) and proton dissociation enthalpy (PDE) of 4-OH group was found to be the lowest in gas-phase as well as in both solvents approximated by IEF-PCM model. Ionization potentials (IPs) were higher than BDEs in all cases. Deprotonation of carboxylic group result in increased antioxidant potency as drop in BDE, proton affinities (PAs) and IPs was indicated in all environments.
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