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The structure of L-Leucine in solution was examined using Density Functional Theory coupled with the Polarized Continuum Model (DFT-PCM). The geometry of L-Leucine zwitterion was studied with the B3LYP/6-311++G(d,p)-PCM method and the results were compared with those previously reported in the literature for X-ray diffraction of L-Leucine. The vibrational frequencies calculated on the most stable zwitterionic conformer of L-Leucine at B3LYP/6-311++G(d,p) were unscaled and in good agreement with the experimental data.

Keywords: L-Leucine, zwitterions, DFT-PCM, vibrational spectroscopy