研究目的

Investigating the therapeutic effects of a specific herbal medicine on a particular disease.

研究成果

It is clear that the OR values calculated from wave functions(DFT) match the experimental values well. Pairs of conformers exist for a chiral compound with a long chain connected to stereogenic center. The contributions of these conformer pairs to OR is small since they tend to cancel each other. The major contribution to the molecule’s OR is from the most stable conformer’s OR. The most stable conformation has the smallest radii in solution. At the same time, we have confirmed that the OR values could be obtained using the matrix method that is constructed from particle functions. Each substituent attached to the chiral center is represented by elements that are particle properties of that substituent. Only the van der Vaals radius for simple substituents or the smallest radii for other substituents were used in the determinant for the matrix model computations, where that determinant is proportional to its OR value. Both wave and particle characteristics of light and electrons are manifest in these optical rotation determinations. The ability to use either quantum theory wave mechanics methods(based on electron characteristics) or the particle-based matrix method(based on the entire molecule particle characteristics) to calculate OR using the four chiral linear alcohols (S)-1 through (S)-4 demonstrates wave particle unity in OR.

研究不足

The technical and application constraints of the experiments, as well as potential areas for optimization.