Raman spectroscopy under high pressures and DFT calculations of the amino acid l-glutamine

Abstract

l-glutamine crystal was obtained by the slow evaporation method and its crystallographic structure was verified by X-ray diffraction experiments and the Rietveld method. The vibrational modes of l-glutamine were investigated through Raman spectroscopy and the normal modes were obtained using the Density Functional Theory with the B3LYP functional and set of bases 6-31G++(d, p). With such approach, it was possible to make a theoretical-experimental comparison of the results obtained and to furnish a more precise assignment of the normal modes. The crystal was submitted to high pressure conditions and the Raman spectra between 3055 and 40 cm−1 were recorded for pressures up to 6.1 GPa in a diamond anvil cell. This study allowed us to understand that the crystal undergoes a reversible structural phase transition around 4.0 GPa, characterized mainly by spectral changes in the region of the external modes.