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Abstract
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The structural and physicochemical properties of chiral deep eutectic solvents ( DESs ) consisting of racemic mixtures of
menthol and acetic acid (DES1), racemic mixtures of menthol and lauric acid (DES2), and racemic mixtures of menthol and
Pyruvic acid (DES3) for enantioselective extraction processes are investigated. The structural results such as the radial
distribution function (RDF) and the combined distribution function (CDF) indicate that the hydroxyl hydrogen of menthol
has a dominant interaction with the carbonyl oxygen of the acids in the considered DESs. The number of hydrogen bonds
and non-bonded interaction energies formed between S-menthol and HBDs are larger than those with R-menthol, resulting
in the self-diffusion coefficient of S-menthol being larger than that of R-menthol. Therefore, it can be said that the proposed
DESs are good candidates for the separation of drugs with chirality of S. The effects of acid type on the density and isothermal
compressibility of DESs show the behaviour of DES2 > DES3 > DES1 and DES1 > DES3 > DES2, respectively. Our results provide
a better perspective on new chiral DESs at the molecular level for enantioselective processes.
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