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Theoretical investigations of the equol molecule: semi-empirical and density functional theory calculations
Date
2005-01-14
Author
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.
Subject Keywords
Physical and Theoretical Chemistry
,
Biochemistry
,
Condensed Matter Physics
URI
https://hdl.handle.net/11511/57844
Journal
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
DOI
https://doi.org/10.1016/j.theochem.2004.09.039
Collections
Department of Physics, Article
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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.