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Temperature-dependent vibrational spectroscopic study and DFT calculations of the sorbic acid.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (2014-10-14)
G D Saraiva, C E S Nogueira, P T C Freire, F F de Sousa, J H da Silva, A M R Teixeira, J Mendes Filho
RESUMEN

This work reports a temperature-dependent vibrational spectroscopic study of the sorbic acid (C6H8O2), as well as the mode assignment at ambient conditions, based on the density functional theory. Temperature-dependent vibrational properties have been performed in polycrystalline sorbic acid through both Raman and infrared spectroscopy in the 20-300 K and 80-300 K temperature ranges, respectively. These studies present the occurrence of some modifications in the Raman spectra that could be interpreted as a low temperature phase transition undergone by sorbic acid from the monoclinic phase to an unknown phase with conformational change of the molecules in the unit cell.

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Sigma-Aldrich
Sorbic acid, 99.0-101.0% anhydrous basis
Sigma-Aldrich
Sorbic acid, SAJ first grade, ≥98.5%