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

Henrietta Endrédi, Ferenc Billes, Sándor Holly

Research output: Contribution to journalArticle

31 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

Fingerprint

Pyrazines
pyrazines
Chlorine
chlorine
Substitution reactions
substitutes
Vibrational spectroscopy
Molecules
Light polarization
Density functional theory
Raman scattering
Vapors
Infrared radiation
Derivatives
polarized light
field theory (physics)
Geometry
molecules
Spectrum Analysis
infrared spectra

Keywords

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

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

Vibrational spectroscopic and quantum chemical study of the chlorine substitution of pyrazine. / Endrédi, Henrietta; Billes, Ferenc; Holly, Sándor.

In: Journal of Molecular Structure: THEOCHEM, Vol. 633, No. 1, 22.08.2003, p. 73-82.

Research output: Contribution to journalArticle

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N2 - 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.

AB - 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.

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