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Dielectric and Shear Mechanical Spectra of Propanols: The Influence of Hydrogen-Bonded Structures.

Mathias MikkelsenJan Philipp GabrielTina Hecksher
Published in: The journal of physical chemistry. B (2022)
We present a dielectric and shear mechanical study of 1-propanol and three phenylpropanols. Contrary to other monoalcohols, the phenylpropanols do not show a bimodal behavior in their dielectric response, but instead show a single, rather narrow process. Combined dielectric and light scattering spectra (Böhmer, T.; et al. J. Phys. Chem. B 2019, 123, 10959) have shown that this single peak may be separated into a self- and a cross-correlation part, thus indicating that phenylpropanols do display features originating from hydrogen-bonded structures. The shear mechanical spectra support that interpretation, demonstrating a subtle, yet clear, low-frequency polymer-like mode, similar to what is found in other monoalcohols. An analysis of the characteristic time scales found in the spectra shows that shear alpha relaxation is faster than the dielectric alpha and that time scale separation of the dielectric Debye and alpha processes is temperature independent and nearly identical in all the phenylpropanols.
Keyphrases
  • density functional theory
  • high resolution
  • molecular dynamics