Quantum mechanical evaluation of the anodic oxidation of phenolic compounds

✍ Scribed by I. Vedernikova; J. P. Tollenaere; A. Haemers

• Publisher: John Wiley and Sons
• Year: 1999
• Tongue: English
• Weight: 126 KB
• Volume: 12
• Category: Article
• ISSN: 0894-3230
• DOI: 10.1002/(sici)1099-1395(199902)12:2<144::aid-poc109>3.0.co;2-r

✦ Synopsis

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.