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

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

doi:10.1016/j.saa.2014.08.142

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

Spectrochim Acta A Mol Biomol Spectrosc. 2015 Feb 25:137:1409-16. doi: 10.1016/j.saa.2014.08.142. Epub 2014 Oct 10.

Authors

G D Saraiva¹, C E S Nogueira², P T C Freire³, F F de Sousa⁴, J H da Silva⁵, A M R Teixeira², J Mendes Filho³

Affiliations

¹ Faculdade de Educação Ciências e Letras do Sertão Central, Universidade Estadual do Ceará, CEP 63.900-000, Quixadá, CE Brazil. Electronic address: [email protected].
² Departamento de Física, Universidade Regional do Cariri, Crato, CE 63010-970, Brazil.
³ Departamento de Física, Universidade Federal do Ceará, Caixa Postal 6030, CEP 60455-760, Fortaleza, CE Brazil.
⁴ Instituto de Ciências Exatas, Universidade Federal do Sul e Sudeste do Pará, CEP 68.505-080, Marabá, PA Brazil.
⁵ Universidade Federal do Cariri, 63000-000 Juazeiro do Norte, CE, Brazil.

PMID: 25310262
DOI: 10.1016/j.saa.2014.08.142

Abstract

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.

Keywords: Phase transition; Raman spectroscopy; Sorbic acid; Temperature.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Crystallization
Models, Molecular
Phase Transition
Sorbic Acid / chemistry*
Spectrum Analysis, Raman
Temperature

Substances

Sorbic Acid