Infrared, Raman and NMR spectra, conformational stability, normal coordinate analysis and B3LYP calculations of 5-amino-4-cyano-3-(methylthio)-1H-pyrazole-1-carbothioamide

Computational Characterization of Perezone, Isoperezone and their Sulfur‐Derivatives: Anti‐inflammatory Activity.

“…Moreover, the bands corresponding to the carbonyl groups appeared at 1638.0‐1648.1 cm −1 for C1=O1 and C4=O4 respectively; these bands showed a weak shoulder, around 1620 cm −1 , due to Fermi resonance, in a range between 1687.0 and 1701.0 cm −1 , being appropriate to note that another shoulder for the carbonyl group appeared as a weak band, attributed to C6‐S between 738.0‐742.5 cm −1 . These values are in agreement to those reported in literature, 710–570 cm −1 …”

“…The bands corresponding to the carbonyl group appear at 1633.0‐1643.1 cm −1 for C1=O1 and C4=O4 respectively, these bands have a weak shoulder around 1620 cm −1 due to Fermi resonance, and presenting another shoulder around 1762 cm −1 , typical values of a carbonyl group. A weak band attributed to C6‐S at 738.0‐739.7 cm −1 , was also observed, a range of 710–570 cm −1 has been reported …”

Raman, infrared and NMR spectral analysis, normal coordinate analysis and theoretical calculations of 5-(methylthio)-1,3,4-thiadiazole-2(3H)-thione and its thiol tautomer

“…The methyl rocking modes (ν 12 / ν 23 ) were predicted at 970/971 cm −1 in close vicinity to that reported at 1013 cm −1 [57]. The predicted wavenumbers that differ by 1 cm −1 were found to be coincident in the Raman spectrum but were better resolved in the IR spectrum.…”

Crystal structure and spectral of new hydrazine-pyran-dione derivative: DFT enol↔hydrazone tautomerization via zwitterionic intermediate, hirshfeld analysis and optical activity studies

“…These analyses were performed by using CIF data of the crystal. Intermolecular contacts were figured out by small or big red-spots on surface of the molecule [16,37,38]. Since the ligand possesses a number of heteroatoms, N and O, several polar sets were formed, including nine red-spots on the d norm molecule surface (Fig.…”