Far infrared spectra of solid state l-serine, l-threonine, l-cysteine, and l-methionine in different protonation states

• Far infrared spectra of l-Ser, l-Thr, l-Cys, l-Met in all protonation states.
• Theoretical and experimental data.
• Marker bands for the study of more complex peptides now available.

In this study, experimental far infrared measurements of l-serine, l-threonine, l-cysteine, and l-methionine are presented showing the spectra for the 1.0–13.0 pH range. In parallel, solid state DFT calculations were performed on the amino acid zwitterions in the crystalline form. We focused on the lowest frequency far infrared normal modes, which required the most precision and convergence of the calculations. Analysis of the computational results, which included the potential energy distribution of the vibrational modes, permitted a detailed and almost complete assignment of the experimental spectrum. In addition to characteristic signals of the two main acid-base couples, CO2H/CO2− and NH3+/NH2, specific side chain contributions for these amino acids, including CCO and CCS vibrational modes were analyzed. This study is in line with the growing application of FIR measurements to biomolecules.

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