A theoretical and experimental study of vibrational properties of alkyl xanthates

Geometrical structure and vibrational modes of potassium and sodium ethyl/heptyl xanthates were studied, using both theoretical and experimental methods. Both Hartree–Fock and density functional theory were used. The experimental method used was infrared absorption spectroscopy (FTIR). Our work showed that vibrational frequencies calculated with density functional theory, using the local density approximation, are in very good agreement with experiments. The results were not improved by using the more sophisticated and computationally demanding B3LYP functional.