Theoretical investigation of hydroxytyrosol and its radicals

Erkoc F., Keskin N., Erkoc S.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.625, pp.87-94, 2003 (SCI-Expanded) identifier identifier


The structural and electronic properties of hydroxytyrosol, its three radical isomers, and its three analogues hydroxytyrosol-dihydroxyl isomers have been investigated theoretically by performing semi-empirical self-consistent field molecular orbital theory calculations. The geometry of the systems have been optimized and the electronic properties have been calculated at the level of AMI method. (C) 2003 Elsevier Science B.V. All rights reserved.