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6. Structural and
electronic features of Daidzein molecule
Figen Erkoç1, Meltem Yilmazer2,
Þakir Erkoç3,*
1Department
of Biology Education, Gazi University, 06500 Ankara, Turkey
2Department
of Toxicology, Faculty of Pharmacy, Gazi University, 06330 Ankara,
Turkey
3Department
of Physics, Middle East Technical University, 06531 Ankara, Turkey
erkoc@erkoc.physics.metu.edu.tr
(Received 25 November
2005; accepted 24 January 2006)
Abstract:
The structural and electronic properties of daidzein, an isoflavone,
have been investigated theoretically by performing semi–empirical
self–consistent field molecular orbital and density functional theory
calculations. The geometries of the systems have been optimized at the
level of AM1 method and the electronic properties have been calculated
at the level of B3LYP functional. It has been found that daidzein
molecule is not planar, it has a large dipole moment (3.6 D) and the
frontier molecular orbital energy gap is about 4.6 eV.
Keywords:
Daidzein, estrogenic isoflavone, structure activity relationship,
semi–empirical AM1 method, density functional theory.
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