Theoretical Prediction of Raman Spectrums for Conjugated Isoflavones
Isoflavones remain the focus of much research due to their potential health benefits. Substantial work has been done to characterize isoflavone interconversions during processing, but very little is known about the effect of processing on the isomeric forms of isoflavones. The rate of conversion and degradation of the isomeric forms to known isoflavone forms will significantly affect the overall isoflavone amount and ultimately its proposed health benefits. This project’s main goal is to determine the rate of conversion and degradation of two main isomeric forms of isoflavones subjected to various processing conditions. The project uses surface enhanced raman spectroscopy (SERS) as an analytical tool to qualitatively and quantitatively analyze the compounds of interest. Since there is no information regarding the raman spectra of the isoflavones of interest, they are theoretically predicted using density functional theory (DFT) in tandem with experimental data to establish their raman spectra. Further, SERS changes the wavenumbers of characteristic raman vibrations as compared to normal raman, and this research will also intend to probe this change. As part of a separate project that deals with “quantification of isoflavones and their metabolites in rat plasma,” this researcher prepared isoflavone internal standards. In order to probe into the mechanism behind the formation of these internal standards, DFT will be used to predict the electron density at certain carbon centers of the internal standards.