Vibrational spectroscopic calculations on pyrogallol and gallic acid

Ildikó Mohammed-Ziegler, F. Billes

Research output: Contribution to journalArticle

92 Citations (Scopus)

Abstract

Infrared and Raman spectra of pyrogallol and gallic acid were recorded. Optimized geometries, vibrational frequencies and infrared intensities were calculated utilizing the post-HF DFT method with the Becke3P86 functional and the 6-311G(d,p) basis set for one of the possible conformers of both molecules. Normal coordinate analysis was carried out. The results of the calculations were applied to simulate the infrared spectra.

Original languageEnglish
Pages (from-to)259-265
Number of pages7
JournalJournal of Molecular Structure: THEOCHEM
Volume618
Issue number3
DOIs
Publication statusPublished - Nov 29 2002

Fingerprint

Pyrogallol
Gallic Acid
infrared spectra
Infrared radiation
acids
Acids
Vibrational spectra
Raman spectra
Discrete Fourier transforms
Raman scattering
geometry
molecules
Molecules
Geometry

Keywords

  • Gallic acid
  • Pyrogallol
  • Quantum chemistry
  • Vibrational spectra

ASJC Scopus subject areas

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

Cite this

Vibrational spectroscopic calculations on pyrogallol and gallic acid. / Mohammed-Ziegler, Ildikó; Billes, F.

In: Journal of Molecular Structure: THEOCHEM, Vol. 618, No. 3, 29.11.2002, p. 259-265.

Research output: Contribution to journalArticle

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