Raman, IR, and surface-enhanced Raman scattering (SERS) were employed for the vibrational characterization of papaverine in the free and adsorbed state. The vibrational assignments were performed by means of density functional theory (DFT) calculations. The adsorption of the molecule was concluded with the isoquinoline and the benzene ring close to the silver surface in tilted orientations. Emp...

The molecular vibrations of 1-Naphtol were investigated in polycrystalline sample, at room temperature, by FTIR and FT-Raman spectroscopy. In parallel, ab initio and various density functional (DFT) methods were used to determine the geometrical, energetic and vibrational characteristics of 1-Naphtol . On the basis of B3LYP/6-31G* and B3LYP/6-311+G** methods and basis set combinations, a normal...

The FT-Raman and FT-infrared spectra of (1-methyluracilato)silver, [Ag(C(5)H(5)N(2)O(2))] in the solid state have been studied. The complex is a polymer in which one silver ion is linearly bonded to two 1-MeU ligands through the deprotonated N(3) sites and another silver ion is tetrahedrally coordinated to the four 1-MeU ligands through the O2 and O4 carbonyl oxygen atoms. The harmonic vibratio...

The molecular structure, vibrational frequencies, infrared intensities and Raman scattering activities of carboplatin were calculated by the modified mPW1PW91 (mPW) density functional model using several basis sets. The results from natural bond orbital (NBO) analysis have provided new insights into platinum–ligand bonding, the hybridization of atoms and the electronic structure of the title mo...

Chorion is the major component of silkmoth eggshell. More than 95% of its dry mass consists of the A and B families of low molecular weight structural proteins, which have remarkable mechanical and chemical properties protecting the oocyte and developing embryo from environmental hazards. We present data from FT-Raman spectroscopy of silkmoth chorion and amyloid-like fibrils formed from peptide...

Aromatic nitro compounds, which have good water solubility, are one of the essential industrial pollutants, highly toxic and non-biodegradable, adversely affect human health, aquatic life, environment. For this reason, eliminating these harmful organic compounds has become a subject great importance is frequently studied. In study, we investigated adsorption m-toluidine on three types eggshells...

FTR-Raman Spectra of human dental enamel, both laser-irradiated and untreated, are reported. Spectra are compared with hydroxyapatite. It is evident that unlike the CO2 laser, the Nd/YAG laser does not induce any chemical change in dental enamel.

2-(5,6-diphenyl-1,2,4-triazin-3-yl)pyridinium dichloroiodate (I) (1) was synthesized by reacting 3-(2-pyridyl)-5,6-diphenyl-1,2,4-triazine with ICl in dichloromethane solution. The structural characterization of 1 SC-XRD analysis accompanied elemental analysis, FT-IR, and FT-Raman spectroscopy measurements.