The chiral recognition of guest molecules in trio‐o‐thymotide clathrates: A semi‐empirical approach. Preliminary communication

The enantiomers of a chiral solvent can be enclathrated to a different extent in a crystal lattice consisting of tri‐o‐thymotide (1) molecules of a given handedness. This property affords a mean of studying the stereoselective interaction of a chiral environment with an enclosed chiral component. The general approach to account for the observed differences in stereoselectivity is based on the calculation and comparison of the minimum energies for the respective inclusion of enantiomeric guest molecules within a rigid cage of given chirality. An interpretation of the fair chiral recognition of 2‐bromobutane as opposed to the unselective inclusion of 2‐butanol is attempted.