FT-IR, FT-Raman, vibrational assignments, and density functional studies of 1,2,4-triazole-3-carboxylic acid, and its tautomers, dimers
作者： Şenay Yurdakul , Sibel Tanrıbuyurdu
DOI: 10.1007/S11224-011-9868-Y
关键词:
摘要: The molecular geometry, relative energy, and vibrational properties (harmonic wavenumbers, total energy distributions) of several plausible tautomers homodimers 1,2,4-triazole-3-carboxylic acid (TCA) molecule were analyzed by applying the density functional theory (DFT), with B3LYP 6-311++G(d,p) basis set. FT-IR FT-Raman spectra biomolecule TCA recorded in regions 4000–100 cm−1 3500–100 cm−1, respectively. calculated wavenumbers compared IR Raman experimental data. atomic charges dimer forms most stable tautomer also discussed.
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