Premium
Quantum mechanical evaluation of the anodic oxidation of phenolic compounds
Author(s) -
Vedernikova I.,
Tollenaere J. P.,
Haemers A.
Publication year - 1999
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/(sici)1099-1395(199902)12:2<144::aid-poc109>3.0.co;2-r
Subject(s) - chemistry , radical , electronegativity , phenols , electrochemistry , standard enthalpy of formation , ionization , ionization energy , computational chemistry , photochemistry , organic chemistry , ion , electrode
The electronic structures of a series of phenols, phenoxyl cation radicals and phenoxyl radicals were calculated by the AM1 method. On the basis of the presumed electrochemical reaction, the electronic structure criteria determining the antioxidant activity are discussed. Ionization potentials, absolute electronegativity, activation energy, difference in the heat of formation between the compounds and their radicals and spin distribution were found to be important criteria. Copyright © 1999 John Wiley & Sons, Ltd.