Abstract
The conformational studies for three rotenone isomers, using a simple rotenoids model has been analyzed by DFT method in B3LYP level of theory and 6-31G∗ basis set to obtain energy. This study shows how a systematic theoretical conformational analysis contributes to understanding molecular level of chemical processes. The gas phase structures are discussed based on thermodynamic values. The results supported that the biological effects of rotenone can be a consequence of conformational restriction and cis preference. The significance of these results is identifying the rotenone toxicity mechanism.
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