The molecular vibrations of 5-(3-pyridyl-methylidene)-thiazolidine-2-thione-4-one (5-3-PMTT) were investigated by FT-IR, FT-Raman and SERS spectroscopies. In parallel, quantum chemical calculations based on density functional theory (DFT) are used to determine the geometrical, energetic and vibrational characteristics of the molecule. The three possible tautomers of 5-3-PMTT (thione, thiol and enol) have been analyzed by theoretical methods and their

Raman spectra of para-nitro-aniline ( pNA), a molecule with high applicability potential in molecular electronics, were recorded in solid state and in ethanol solution. Complete assignment of the experimental spectra was made by using the B3LYP/6-31G(d) theoretical results. The calculated molecular electrostatic potential shows a high negative charge localized on the nitro group of pNA and the surface-enhanced Raman scattering (SERS) spectrum of

The surface-enhanced Raman scattering (SERS) spectra of 4-(2-pyridylazo)resorcinol (PAR) and its Zn(II) and Cu(II) complexes were recorded using a hydroxylamine reduced silver colloid. Molecular geometry optimization, molecular electrostatic potential (MEP) distribution and vibrational frequencies calculation were performed by density functional theory (DFT) computations for the PAR molecule and its Zn(PAR)2 metal complex. The SERS spectra of the

High-frequency electron paramagnetic resonance (EPR) and X-band electron-nuclear double resonance (ENDOR) spectroscopies were used to investigate the effect of -irradiation on single crystals of L-tyrosine hydrochloride at room temperature. The oxidation product is the tyrosyl radical formed by hydrogen abstraction from the phenolic group; interestingly, on freshly irradiated crystals, two tyrosyl radicals were identified, characterized by slightly

Experimental methods (NMR spectroscopy and X-ray diffraction) and quantum chemical calculations based on density functional theory (DFT) were used for structural and electronic characterization of two thiazolidine-2-thione-4-one derivatives with antimicrobial activity, namely 5-para-bromo-benzylidene-thiazolidine-2-thione-4-one (5pBr-BTT) and 5-para-fluoro-benzylidene-thiazolidine-2-thione-4-one (5pF-BTT). X-ray diffraction technique indicates that

High-frequency electron paramagnetic resonance (EPR) and X-band electron-nuclear double resonance (ENDOR) spectroscopies were used to investigate the effect of -irradiation on single crystals of L-tyrosine hydrochloride at room temperature. The oxidation product is the tyrosyl radical formed by hydrogen abstraction from the phenolic group; interestingly, on freshly irradiated crystals, two tyrosyl radicals were identified, characterized by slightly