title: Chiral separation on a model adsorbent with periodic surface heterogeneity.
abstract: Optimization of enantioselectivity in heterogeneous catalysis and chiral chromatography is a challenging task for the production of enantiopure chemicals. Enantioselective adsorbents usually consist of a surface with chiral receptors being either chiral molecules linked to the surface or chiral pockets formed by molecular templating of the surface. In both cases, the enantioselectivity is controlled mainly by the strength of the receptor-enantiomer interaction, such that one-to-one correspondence is usually preserved. The authors use Monte Carlo calculations to show that this steric requirement is not a necessary condition for the effective separation of chiral molecules. In particular, they propose a way in which a chiral surface can be constructed by a suitable spatial distribution of active sites for which the classical concept of a chiral receptor is no longer useful. Their calculations indicate that the effectiveness of the separation is affected mainly by the difference in shape of the adsorption energy distribution functions corresponding to the enantiomers.
authors: Department of Theoretical Chemistry, Maria-Curie Skłodowska University, Pl. M.C. Skłodowskiej 3, 20-03 1 Lublin, Poland. szabla@vega.umcs.lublin.pl
authors: Paweł
authors: P
authors: Szabelski
authors: David S
authors: DS
authors: Sholl
mesh_terms: D000327:Adsorption; D003198:Computer Simulation; D003521:Cyclopropanes / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D010507:Periodicity; D013499:Surface Properties
chemical_list: D003521:Cyclopropanes; C030797:cyclopropane