ESTUDIO ESPECTROSCÓPICO EXPERIMENTAL Y COMPUTACIONAL DE IBUPROFENO Y SUS PRECURSORES DE SÍNTESIS

In this research, infrared (IR) and ultraviolet/visible sp ectra (UV/VIS) of ibuprofen, 4-isobutylacetophenone and i sobutylbenzene obtained experimentally were compared with the spectra obt ained computationally. The research comprises of two stage s. In the first one, ibuprofen was experimentally synthetized and its prec ursors isolated. In the second phase, the electronic struct ural modeling program GAUSSIAN 03 was used in order to obtain molecular opt imization of all structures of interest and their spectrosc opic properties. The experimental spectra were compared with th e computational ones, obtaining error rates between 2 and 28 % in both spectroscopy methods. The main difference was due to the agg regation state in which the spectra were obtained, liquid an d solid in the case of the experimental spectra, and gaseous for comput ational spectra. Computational spectra are fully comparab le with those obtained experimentally proving to be quite accurate. This proves the applicability of the computational methods in th e synthesis and design of new drugs.