%0 Journal Article %1 WOS:000447570300010 %A Holanda, R O %A Silva, C B %A Filho, J G Silva %A Lima, C L %A Lima, J A %A Freire, P T C %C PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS %D 2018 %I ELSEVIER SCIENCE BV %J VIBRATIONAL SPECTROSCOPY %K DFT} L-glutamine; pressures; {High %P 69-76 %R 10.1016/j.vibspec.2018.07.004 %T Raman spectroscopy under high pressures and DFT calculations of the amino acid L-glutamine %V 98 %X 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.

@article{WOS:000447570300010, 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.}, added-at = {2022-05-23T20:00:14.000+0200}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, author = {Holanda, R O and Silva, C B and Filho, J G Silva and Lima, C L and Lima, J A and Freire, P T C}, biburl = {https://www.bibsonomy.org/bibtex/20908db577dc983683eea30976a6acdc8/ppgfis_ufc_br}, doi = {10.1016/j.vibspec.2018.07.004}, interhash = {fc3f46302672b32dcad441a564cf58dc}, intrahash = {0908db577dc983683eea30976a6acdc8}, issn = {0924-2031}, journal = {VIBRATIONAL SPECTROSCOPY}, keywords = {DFT} L-glutamine; pressures; {High}, pages = {69-76}, publisher = {ELSEVIER SCIENCE BV}, pubstate = {published}, timestamp = {2022-05-23T20:00:14.000+0200}, title = {Raman spectroscopy under high pressures and DFT calculations of the amino acid L-glutamine}, tppubtype = {article}, volume = 98, year = 2018 }