Chiral separation is an essential problem of modern day chemical and pharmaceutical research. As products of synthetic chemistry, chiral drugs are often manufactured and used as racemates. While one enantiomer may exhibit the desired activity, the other may be inactive, counteractive or even toxic. Recently, the stereospecific self-assembly of chiral molecules on solid substrates is emerging as a new twist on chiral discrimination, with new possible applications. We use theoretical investigations to understand the underlying physical origin of chiral recognition on surfaces. We report on Parallel Tempering Monte Carlo studies of chiral self-assembly in several model systems. By controlling the balance between electrostatic and steric interactions, we can direct the surface assembly of some of our chiral model molecules towards formation of well segregated, enantioselected micellar aggregates. Such studies may help understand how one can control and predict the relationships between molecular structure, intermolecular interaction, and chiral resolution.

Theoretical study of chiral self-assembly

244th National Meeting (2012)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.