[Quantum mechanical study of the antioxidative activity of a series of phenol compounds].
The highest filled and the lowest free electronic molecular orbital energy of 23 phenolic substances has been calculated with Hückel MO LKAO method. The obtained results have been compared with the data on antioxidizing activity. The majority of phenolic substances with marked antioxidizing activity possessed electrono-donor properties. The quantity of antioxidizing activity depends on the values of the highest filled electronic molecular orbital energy.
D000975:Antioxidants; D002396:Catechols; D005054:Eugenol; D005707:Gallic Acid / Q000031:analogs & derivatives; D006139:Guaiacol; D006873:Hydroquinones; D009284:Naphthols; D010628:Phenetidine; D010636:Phenols; D011748:Pyrogallol / Q000031:analogs & derivatives; D011789:Quantum Theory; D013329:Structure-Activity Relationship
D000975:Antioxidants; D002396:Catechols; D006873:Hydroquinones; D009284:Naphthols; D010636:Phenols; D011748:Pyrogallol; D010628:Phenetidine; D005054:Eugenol; D005707:Gallic Acid; D006139:Guaiacol
Kvantovomekhanicheskoe issledovanie antiokislitel'noĭ aktivnosti riada fenol'nykh