In this project in the Theoretical and Computational Physical Chemistry Program of the Chemistry Division, Prof. Lipkowitz will study the molecular interactions between optical analytes and chiral stationary phases. Using a new energy partitioning algorithm, it will be determined which binding sites on the analyte and which binding sites on the stationary phase are most responsible for enantioselectivity. The results will allow development of chiral recognition models. Further, the influence, if any, of the silica surface upon the enantioselective binding process will be determined. The analyte's separability factors will be obtained directly from the computed free energies of the corresponding diastereomeric complexes.
