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Chiral distinction in the proton pump inhibitor drugs omeprazole and in its chiral‐switch esomeprazole magnesium was studied employing the Density Functional Theory (DFT) method. At B3LYP/6‐311G(d,p), the 6‐methoxy∙∙∙6‐methoxy and 5‐methoxy∙∙∙5‐methoxy homochiral and heterochiral dimers were calculated. The chiral distinction free energies (ΔΔG298,(RS‐SS)) between the cyclic C2‐(S,S)‐ and Ci‐(R,S)‐dimers...
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