Theoretical investigations of the equol molecule: semi-empirical and density functional theory calculations |
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| Institution: | 1. College of Chemistry and Chemical Engineering, Xi''an Shiyou University, Xi''an 710065, PR China;2. College of Chemistry and Materials Science, Northwest University, Xi''an 710069, PR China |
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| Abstract: | 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 AM1 method and the electronic properties have been calculated at the level of B3LYP functional. |
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