Vibrational spectroscopy of diazoles

F. Billes, H. Endrédi, G. Jalsovszky

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In this work the authors deal with the vibrational spectroscopy of the two diazole parent compounds, i.e. that of imidazole and pyrazole and their N-deuterated derivatives. Infrared spectra of these compounds were recorded in solid state, Raman spectra were measured in condensed phase using both parallel and perpendicular polarization of fight. The vibrational fundamental frequencies were calculated applying the density functional theory with the Becke3P86 functional and the 6-311G(d,p) basis set. The results of the calculations were applied to the assignment of the vibrational fundamentals and the measured fundamental frequencies were used to refine the vibrational force constants. The considerable association of the compounds shifted the fundamental frequencies of the isolated molecules. In contrary to this fact the relative mean deviations between the measured and calculated frequencies were smaller than 1% for every investigated molecule.

Original languageEnglish
Pages (from-to)157-172
Number of pages16
JournalJournal of Molecular Structure: THEOCHEM
Issue number2-3
Publication statusPublished - Jun 8 1999



  • Density functional theory
  • Force constants
  • Imidazole
  • Infrared
  • Pyrazole
  • Raman
  • Vibrational frequencies

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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