FT-Raman and NIR surface-enhanced Raman (SER) spectroscopies have been applied to the vibrational characterization of non-natural b-amino acids, 3-amino-3-(furan-2yl)-propionic acid and 3-amino-3-[(5-benzothiazole-2yl)-furan-2yl]-propionic acid. Semiempirical and density-functional theory (DFT) calculations on both amino acids in their zwitterionic forms have been performed in order to find the optimized structure and to compute the vibrational spectra.

In this work, we will report a combined experimental and theoretical study on molecular and vibrational structure of 2,4-dinitrophenylhydrazine. FT-IR, FT-IR/ATR and Raman spectra of normal and deuterated DNPH have been recorded and analyzed in order to get new insights into molecular structure and properties of this molecule, with particular emphasize on its intra- and intermolecular hydrogen bonds (HB’s). For computational purposes we used density

Surface enhanced Raman spectroscopy (SERS) on silver colloid has been applied to characterize the interaction of 6-mercaptopurine (6MP), an active drug used in chemotherapy of acute lymphoblastic leukemia, with a model biological substrate at therapeutical concentrations and as function of the pH value. The adsorption active sites and molecular orientation on the metal surface have been determined on the basis of SERS ‘surface selection rules’

In this work, we report a combined experimental and theoretical study on molecular structure and vibrational properties of pyrazinamide (PZA) molecule, with particular emphasize on its intermolecular hydrogen bonds (HBs). FT-IR/ATR, Raman and NMR spectroscopic techniques were coupled with theoretical calculations performed at B3LYP and BLYP levels of theory, in conjunction with 6-31G(d) and cc-pVDZ basis sets. The influence of intermolecular interactions

Surface-enhanced Raman spectroscopy (SERS) has been applied to characterize the interaction of 6-mercaptopurine-ribose (6MPR), an active drug used in chemotherapy of acute lymphoblastic leukemia, with a model biological substrate at therapeutic concentrations and as function of the pH value. Therefore, a detailed vibrational analysis of crystalline and solvated (6MPR) based on Density Functional Theory (DFT) calculations of the thion and thiol tautomers

We have applied our CPE distorted wave model using Gaussian target representations to the heteronuclear molecules CO and CO2. We found that this theoretical model works well for CO, but for CO2 better agreement with experimental measurements is obtained in the “independent atoms” model.