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

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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.

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Acknowledgments

This study was funded by the Gazi University Research Fund. We also thank referees for their valuable suggestions.

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Authors and Affiliations

  1. Department of Physics, Faculty of Science, Gazi University, Teknikokullar, 06500, Ankara, Turkey

    Şenay Yurdakul & Sibel Tanrıbuyurdu

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  1. Şenay Yurdakul
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  2. Sibel Tanrıbuyurdu
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Correspondence to Şenay Yurdakul.

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Yurdakul, Ş., Tanrıbuyurdu, S. FT-IR, FT-Raman, vibrational assignments, and density functional studies of 1,2,4-triazole-3-carboxylic acid, and its tautomers, dimers. Struct Chem 23, 433–440 (2012). https://doi.org/10.1007/s11224-011-9868-y

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  • DOI: https://doi.org/10.1007/s11224-011-9868-y

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