SIMULATION OF INFRARED SPECTRA OF MEDICAL SUBSTANCES BY DIFFERENT QUANTUM MECHANICAL METHODS

Subject of Research.We propose the method for simulation of infrared spectra of the most widespread medical substances (hydrogen peroxide, glycine, pyrazinamide, sodium oxybate, halothane). The aim of the study is to find out the possibility for replacement of experimental methods of medical substances spectra measurement with their quantum mechanical simulation. Method. Several quantum mechanical methods are used in the study: semi-empirical methods, the restricted Hartrey-Fock method, the Density Functional Theory method. The accuracy estimation of the results is carried out with the use of the Spectral Database for Organic Compounds (SDBS). Main Results. The spectra simulation of samples taken from the Vital and essential medicines notitia is carried out. The received results demonstrate the possibility of application of computer simulation methods together with experimental research. It is shown that the real spectrum in the examined infrared spectral region (from 500 to 4000 cm^-1) can be received as a composition of spectra calculated with the use of different methods. The data, calculated with the use of semi-empirical method and the Density Functional Theory method, were more approximate to the experimental data. Practical Relevance. Obtained data may be of interest to specialists of pharmaceutical industry for the additional quality estimation of the produced medical substances.