Abstract
We used molecular simulation techniques to analyze the enantioselective adsorption of chiral polar molecules in achiral zeolites. As a representative chiral molecule, CHClFBr was used in this study. We analyzed the adsorption of racemic and scalemic mixtures of these molecules into different zeolites topologies such as MFI and MEL, both structures with intersecting channels, and FER and TON, frames with nonintersecting channels. In contrast to previous findings on apolar molecules, we found that cations are not essential for imposing heteroselective adsorption, and homoselective adsorption was never observed. We derived the mechanism behind the selectivity, which turns out to be fundamentally different from that observed for apolar adsorbates. Our model is able to explain why apparently similar zeolite topologies can still have strong differences in their adsorption behavior.
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