Raman spectra of terephthalic acid crystals in the temperature range 5 K–300 K

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Abstract

Raman spectra of terephthalic acid crystals were taken in the temperature range 5 K–300 K. The temperature dependence of the vibrational frequency of the O⋯O hydrogen bond is found to contain information on the mechanism of the proton motion along the bond (hopping and/or tunneling). Onset temperatures of both tunneling and ordering (termination of the hopping) process are determined. Triplet exciton bands observed in the high-wavenumber spectral range also exhibit the relation with proton motions between oxygen atoms. The energy spectra of molecular chains of terephthalic acid, the proton potential energy along the bond, and the probabilities of tunneling as a function of the hydrogen bond lengths are calculated.

Original languageEnglish
Pages (from-to)319-323
Number of pages5
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume202
DOIs
Publication statusPublished - 5 Sep 2018

Keywords

  • Hydrogen bonds
  • Molecular crystals
  • Proton hopping
  • Proton tunneling
  • Tautomerism
  • DENSITY
  • TRANSITION
  • STATES
  • HYDROGEN-BOND
  • THERMOCHEMISTRY
  • DYNAMICS
  • DIFFRACTION

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