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The inclusion interactions between permethylated β-cyclodextrin (PMβCD) and enantiomers of ethyl-3-hydroxybutyrate ((R/S)-EHB) were simulated using the semi-empirical PM3 and ONIOM (B3LYP/6-31g(d):PM3) methods. The chiral recognition mechanism of (R/S)-EHB enantiomers on PMβCD was investigated. The modeling results showed that the most stable geometries of two (R/S)-EHB/PMβCD complexes were obviously...
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