The structure and racemization mechanism of l-aspartic acid (l-ASP) and l-ASP-intercalated layered double hydroxide (l-ASP-LDH, with intercalated magnesium–aluminum hydrotalcite as the LDH), were theoretically studied using the B3LYP and PW91 method of density functional theory at 6-31G(d,p) and Lanl2dz level, respectively. The structural parameters obtained for l-ASP-LDH are in agreement with experimental data for materials, indicating that this theoretical method is appropriate for the hydrotalcite system. The computational results show that enantiomerism of l-ASP is difficult in the ground state due to high energy barriers, while in the excited state l-ASP can easily transform to d-ASP via proton transfer from the chiral carbon atom to the carbonyl oxygen atom, where the carbonyl oxygen atom plays a role as a medium for proton migration. In addition, hydrotalcite could inhibit racemization of l-ASP because the combination of the oxygen atom and hydrotalcite layers hindered proton movement.
Research on Chemical Intermediates – Springer Journals
Published: Jan 21, 2016
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