FT-IR, FT-Raman, vibrational assignments, and density functional studies of 1,2,4-triazole-3-carboxylic acid, and its tautomers, dimers


YURDAKUL Ş., Tanribuyurdu S.

STRUCTURAL CHEMISTRY, vol.23, no.2, pp.433-440, 2012 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 23 Issue: 2
  • Publication Date: 2012
  • Doi Number: 10.1007/s11224-011-9868-y
  • Journal Name: STRUCTURAL CHEMISTRY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.433-440
  • Keywords: 1,2,4-Triazole-3-carboxylic acid, Tautomerism, DFT, FTIR and FT-Raman spectra, Dimer, AB-INITIO, TRIAZOLES, DFT, SPECTROSCOPY, DERIVATIVES, BEHAVIOR, SILVER
  • Gazi University Affiliated: Yes

Abstract

The molecular geometry, relative energy, and vibrational properties (harmonic wavenumbers, total energy distributions) of several plausible tautomers and homodimers of 1,2,4-triazole-3-carboxylic acid (TCA) molecule were analyzed by applying the density functional theory (DFT), with the B3LYP functional and the 6-311++G(d,p) basis set. FT-IR and FT-Raman spectra of the biomolecule TCA were recorded in the regions 4000-100 cm(-1) and 3500-100 cm(-1), respectively. The calculated vibrational wavenumbers were compared with IR and Raman experimental data. The atomic charges and the dimer forms of the most stable tautomer were also discussed.