Raman scattering of DL'isoleucine crystals and DFT calculations

Autor: Rêgo, F.S.C., Melo, F.E.A.., Nogueira, C.E.S., Polian, Alain, Freire, P.T.C., Façanha Filho, P.F., Lima Jr, J.A.
Přispěvatelé: Institut de minéralogie, de physique des matériaux et de cosmochimie (IMPMC), Muséum national d'Histoire naturelle (MNHN)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de recherche pour le développement [IRD] : UR206-Centre National de la Recherche Scientifique (CNRS), Departamento de Física [Fortaleza], Universidade Federal do Ceará = Federal University of Ceará (UFC)
Jazyk: angličtina
Rok vydání: 2019
Předmět:
Zdroj: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy [1994-...]
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy [1994-..], Elsevier, In press, ⟨10.1016/j.saa.2019.01.087⟩
ISSN: 1386-1425
Popis: International audience; DL-isoleucine single crystals were grown by the slow evaporation method at ambient temperature. Their vibrational properties were studied at ambient temperature as a function of pressure by Raman scattering. At ambient conditions the mode assignment was done in terms of the Potential Energy Distribution (PED) through density functional theory calculations. Both nitrogen and neon were used as pressure transmitting media. The pressure-dependent investigation shows modifications in the Raman spectra recorded between 30 and 3200 cm-1 that were interpreted as phase transitions undergone by the crystal between 1.3 and 1.9 GPa and between 3.6 and 5.1 GPa. Finally, stress was simulated on the unit cell of the crystal from ambient up to 5.0 GPa.
Databáze: OpenAIRE
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