Vibrational spectroscopic and quantum chemical study of the chlorine substitution of pyrazine

Henrietta Endrédi, Ferenc Billes, Sándor Holly

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32 Citations (Scopus)

Abstract

Vibrational spectroscopy of pyrazine and its two chlorine derivatives, the 2-chloropyrazine and the 2,6-dichloropyrazine have been investigated. The substituent effect and the chlorine isotopic effect were investigated, too. Infrared spectra were recorded in condensed and in vapour (pyrazine, 2-chloropyrazine) phase, Raman spectra in condensed one. In the case of pyrazine and 2-chloropyrazine the spectra were excited both with parallel and perpendicular polarised light. The optimised geometry and the force field of the investigated molecules were calculated using the density functional theory with the Becke3P86 functional and the 6-311G** basis set. The results of the calculations were applied to the assignment of the vibrational fundamentals. The measured spectral data were used to refine the vibrational force constants. The intermolecular interactions of the compounds shifted the fundamental frequencies of the isolated molecules.

Original languageEnglish
Pages (from-to)73-82
Number of pages10
JournalJournal of Molecular Structure: THEOCHEM
Volume633
Issue number1
DOIs
Publication statusPublished - Aug 22 2003

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Keywords

  • Chloropyrazines
  • DFT Becke3P86
  • Isotopic effect
  • Normal coordinate analysis
  • Vibrational spectra

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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