MODELING THE OPTICAL PROPERTIES OF ETHIONAMIDE IN THE FEMAP EN-VIRONMENT

Abstract

Interpretation of absorption bands of organic molecules is an urgent task in the field of monitoring the purity of substances by the spectrophotometric method. The spectrophotometric method is widely used to determine the purity of drugs by absorption spectra, including the quality of ethionamide, which is included in the list of vital and essential drugs for medical use. The paper presents the results of modeling the optical absorption spectra of ethionamide based on a mechanistic model of the interaction of light with matter in the Femap medium and the experimental absorption spectra of ethionamide. The modeling of the optical properties of organic molecules is based on the analogy of the mass-elastic characteristics of bodies with the energy and structural characteristics of organic molecules. In the finite element model, the natural vibration frequencies of the ethionamide structure under the influence of an external electromagnetic field are determined. An analysis of the frequency response of the organic structure to the action of electromagnetic radiation with different wavelengths was also carried out. The nature of the optical absorption spectra of ethionamide due to transitions of valence electrons has been determined experimentally and theoretically (based on simulation results). The simulation results are consistent with the experiment, which confirms the adequacy of the proposed model for calculating the optical properties of organic molecules.