Theoretical investigations of the equol molecule: semi-empirical and density functional theory calculations

Erkoc F., Yilmazer M., Erkoc S.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.713, pp.37-42, 2005 (SCI-Expanded) identifier identifier


The structural and electronic properties of the equol molecule, an estrogenic isoflavone. have been investigated theoretically by performing semi-empirical self-consistent field molecular orbital and density functional theory calculations. The geometry of the system has been optimized at the level of AMI method and the electronic properties have been calculated at the level of B3LYP functional. (C) 2004 Elsevier B.V. All rights reserved.