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

2005-01-14
Erkoc, F
Yilmazer, M
Erkoç, Şakir
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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.
Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics
https://hdl.handle.net/11511/57844
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Department of Physics, Article

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Citation Formats
F. Erkoc, M. Yilmazer, and Ş. Erkoç, “Theoretical investigations of the equol molecule: semi-empirical and density functional theory calculations,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 37–42, 2005, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57844.
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