%0 Journal Article %1 WOS:000513007800049 %A Silva, C B %A da Silva Filho, J G %A Pinheiro, G S %A Teixeira, A M R %A de Sousa, F F %A Freire, P T C %C THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND %D 2020 %I PERGAMON-ELSEVIER SCIENCE LTD %J SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY %K DFT High Phase Raman X-ray calculations; crystals; diffraction; pressure; spectroscopy; transitions} {Dipeptide %R 10.1016/j.saa.2019.117899 %T High-pressure studies on L,L-dileucine crystals by Raman spectroscopy and synchrotron X-ray diffraction combined with DFT calculations %V 229 %X The vibrational properties of the dipeptide L-leucyl-L-leucine hydrate were investigated through Raman and infrared spectroscopy. With the aid of first principle calculations using the density functional theory, the assignment of the vibrational modes from the material was furnished. In addition, the behavior of the crystal under high pressure was investigated using Raman spectroscopy (similar to 8 GPa) and synchrotron X-ray diffraction (similar to 26 GPa). The results showsignificant changes in both the X-ray diffractogram and the Raman spectra, suggesting that L-leucyl-L-leucine hydrate undergoes a phase transition between 2.3 and 2.9 GPa. Finally, for pressures above 16 GPa the broadening of X-ray peaks suggests a disorder in the crystal lattice induced by high-pressure effects. (c) 2019 Elsevier B.V. All rights reserved.

@article{WOS:000513007800049, abstract = {The vibrational properties of the dipeptide L-leucyl-L-leucine hydrate were investigated through Raman and infrared spectroscopy. With the aid of first principle calculations using the density functional theory, the assignment of the vibrational modes from the material was furnished. In addition, the behavior of the crystal under high pressure was investigated using Raman spectroscopy (similar to 8 GPa) and synchrotron X-ray diffraction (similar to 26 GPa). The results showsignificant changes in both the X-ray diffractogram and the Raman spectra, suggesting that L-leucyl-L-leucine hydrate undergoes a phase transition between 2.3 and 2.9 GPa. Finally, for pressures above 16 GPa the broadening of X-ray peaks suggests a disorder in the crystal lattice induced by high-pressure effects. (c) 2019 Elsevier B.V. All rights reserved.}, added-at = {2022-05-23T20:00:14.000+0200}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, author = {Silva, C B and da Silva Filho, J G and Pinheiro, G S and Teixeira, A M R and de Sousa, F F and Freire, P T C}, biburl = {https://www.bibsonomy.org/bibtex/2dec32a47b1d58c36366886e07def631a/ppgfis_ufc_br}, doi = {10.1016/j.saa.2019.117899}, interhash = {9696ff47409ff594a5f8df77ada2eb14}, intrahash = {dec32a47b1d58c36366886e07def631a}, issn = {1386-1425}, journal = {SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY}, keywords = {DFT High Phase Raman X-ray calculations; crystals; diffraction; pressure; spectroscopy; transitions} {Dipeptide}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, pubstate = {published}, timestamp = {2022-05-23T20:00:14.000+0200}, title = {High-pressure studies on L,L-dileucine crystals by Raman spectroscopy and synchrotron X-ray diffraction combined with DFT calculations}, tppubtype = {article}, volume = 229, year = 2020 }