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Pressure induced transformations in sorbic acid.

G D Saraiva1, J R Maia2, J A Lima3

  • 1Faculdade de Educação Ciências e Letras do Sertão Central, Universidade Estadual do Ceará, CEP 63.900-000, Quixadá, CE, Brazil.

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|May 22, 2017
PubMed
Summary
This summary is machine-generated.

High pressure causes sorbic acid to disorder gradually, maintaining its molecular structure. Upon pressure release, it reverts to its original crystalline phase without decomposition.

Keywords:
High-pressuresPhase transformationsRaman scatteringSorbic acid

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Area of Science:

  • Materials Science
  • Solid-State Chemistry
  • Spectroscopy

Background:

  • Sorbic acid is a widely used food preservative.
  • Understanding its behavior under pressure is crucial for material science applications.
  • Previous studies have not fully explored its high-pressure phase transitions.

Purpose of the Study:

  • To investigate the pressure-dependent structural and vibrational changes in sorbic acid.
  • To understand the disordering process and phase transitions under high pressure.
  • To elucidate the role of crystal structure in sorbic acid's response to pressure.

Main Methods:

  • High-pressure Raman spectroscopy up to 10.0 GPa.
  • Unpolarized Raman spectra collected in the 20-3000 cm-1 range.
  • Density Functional Theory (DFT) calculations for vibrational properties.

Main Results:

  • Sorbic acid exhibits a gradual disordering process under increasing pressure.
  • At ~10 GPa, Raman spectra show a single bending mode and broad stretching modes, indicating significant disorder.
  • The crystal structure reverts to the ambient-pressure phase upon pressure release, with internal and external modes confirming molecular integrity and crystalline memory.
  • DFT calculations show significant decreases in unit cell volume and beta angle up to 8.0 GPa, correlating with increased Raman band broadening.

Conclusions:

  • Sorbic acid undergoes reversible pressure-induced disordering without decomposition.
  • The monoclinic crystal structure of sorbic acid shows significant changes in unit cell parameters under pressure.
  • Raman spectroscopy and DFT calculations provide insights into the vibrational dynamics and structural stability of sorbic acid under extreme conditions.