Raman scattering of DL'isoleucine crystals and DFT calculations

F.S.C. Rêgo , F.E.A.. Melo , C.E.S. Nogueira , Alain Polian (1) , P.T.C. Freire (2) , P.F. Façanha Filho , J.A. Lima Jr (2)

1 IMPMC - Institut de minéralogie, de physique des matériaux et de cosmochimie
2 Departamento de Física [Fortaleza]

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.

Mots clés: aminoacid; high pressure; Raman scattering

Domaines: Autre [cond-mat.other]

F.S.C. Rêgo, F.E.A.. Melo, C.E.S. Nogueira, Alain Polian, P.T.C. Freire, et al.. Raman scattering of DL'isoleucine crystals and DFT calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy [1994-..], inPress, ⟨10.1016/j.saa.2019.01.087⟩. ⟨hal-02001246⟩