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In the present work the structural and spectral characteristics of 5-benzyl-2-thiohydantoin (5-BTH) have been studied by methods of infrared, Raman spectroscopy and quantum chemistry. Electrostatic potential surface, optimized geometry, harmonic vibrational frequencies, infrared intensities and activities of Raman scattering were calculated by density functional theory (DFT) employing B3LYP with complete...
In this work, use of FT-Raman, FT-IR and 13 C NMR spectroscopies have been made for the full characterization of 1-acetyl-2-thiohydantoin (ACTH). A detailed interpretation of the vibrational spectra was carried out with the aid of normal coordinate analysis using single scaling factor. Our results support the hydrogen bonding pattern proposed in the reported crystalline structure. Good reproduction...
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